3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide

C13H16FN3O2S — CID 114794187

IUPAC3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)NCCC2CCCN2)ccc1F
InChIInChI=1S/C13H16FN3O2S/c14-13-4-3-12(8-10(13)9-15)20(18,19)17-7-5-11-2-1-6-16-11/h3-4,8,11,16-17H,1-2,5-7H2
InChIKeyDICOFXRBBIAERW-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.12
Rot. Bonds5

About 3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide

3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide (PubChem CID 114794187) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
PubChem CID114794187
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Name3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)NCCC2CCCN2)ccc1F
InChIInChI=1S/C13H16FN3O2S/c14-13-4-3-12(8-10(13)9-15)20(18,19)17-7-5-11-2-1-6-16-11/h3-4,8,11,16-17H,1-2,5-7H2
InChIKeyDICOFXRBBIAERW-UHFFFAOYSA-N
XLogP1.12
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972674
2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972697
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 104972659
3,4-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723468
3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607931
3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
2-fluoro-5-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794247
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
2,4-difluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972390
4-ethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972462
3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720970

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide (CID 114794187) is 3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)NCCC2CCCN2)ccc1F.
What is the InChIKey of 3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The InChIKey is DICOFXRBBIAERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c14-13-4-3-12(8-10(13)9-15)20(18,19)17-7-5-11-2-1-6-16-11/h3-4,8,11,16-17H,1-2,5-7H2.
What are the key properties of 3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide has a molecular weight of 297.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 114794187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).