ContaminantDB: N-(3-(Dimethylamino)propyl)-nonafluoro-1-butanesulfonamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:47:23 UTC

Update Date

2026-03-31 17:46:24 UTC

Accession Number

CHEM044137

Identification

Common Name

N-(3-(Dimethylamino)propyl)-nonafluoro-1-butanesulfonamide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulphonamide	Generator

Chemical Formula

C₉H₁₃F₉N₂O₂S

Average Molecular Mass

384.260 g/mol

Monoisotopic Mass

384.055 g/mol

CAS Registry Number

68555-77-1

IUPAC Name

N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

Traditional Name

N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

SMILES

CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3

InChI Key

XMRMVBVJGSKMEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organosulfonamides. Organosulfonamides are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonamides

Alternative Parents

Substituents

Organic sulfonic acid amide
Organosulfonic acid amide
Sulfonyl
Aminosulfonyl compound
Tertiary aliphatic amine
Tertiary amine
Hydrocarbon derivative
Alkyl fluoride
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Alkyl halide
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.094 g/L	ALOGPS
logP	3.44	ALOGPS
logP	1.01	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	9.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.41 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	61.62 m³·mol⁻¹	ChemAxon
Polarizability	26.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00li-3179000000-29af369bde9d9917ca36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00li-8090000000-9a2a9c3a895caf72bb76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-9300000000-a49a675b006cf4c94e5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-1319000000-d218a50e693e6dac7bc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03yi-4139000000-550582956286a90a5f2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-6930000000-a09b78df2e01942668d5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

110558

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-(3-(Dimethylamino)propyl)-nonafluoro-1-butanesulfonamide (CHEM044137)

Structure for CHEM044137: N-(3-(Dimethylamino)propyl)-nonafluoro-1-butanesulfonamide