3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide

C9H8ClFN2O2S — CID 97061579

IUPAC3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide
SMILESC[C@H](C#N)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN2O2S/c1-6(5-12)13-16(14,15)7-2-3-9(11)8(10)4-7/h2-4,6,13H,1H3/t6-/m1/s1
InChIKeyKGWJPLSPEPVNIE-ZCFIWIBFSA-N
MW262.69 g/mol
LogP1.67
Rot. Bonds3

About 3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide

3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide (PubChem CID 97061579) has the molecular formula C9H8ClFN2O2S and a molecular weight of 262.69 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide
PubChem CID97061579
Molecular FormulaC9H8ClFN2O2S
Molecular Weight262.69 g/mol
Exact Mass262.00
IUPAC Name3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide
SMILESC[C@H](C#N)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN2O2S/c1-6(5-12)13-16(14,15)7-2-3-9(11)8(10)4-7/h2-4,6,13H,1H3/t6-/m1/s1
InChIKeyKGWJPLSPEPVNIE-ZCFIWIBFSA-N
XLogP1.67
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile
CID 55208345
4-chloro-N-(1-cyanoethyl)-2-methylbenzenesulfonamide
CID 75389587
(2S,3R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 93302578
3-chloro-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 5184702
4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
CID 61124832
(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-ethylpropanamide
CID 8802546
N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide
CID 97243584
N-but-3-yn-2-yl-3,4-difluorobenzenesulfonamide
CID 114419126
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94797865
3-chloro-4-fluoro-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 3821518

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide (CID 97061579) is 3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide is C[C@H](C#N)NS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide?
The InChIKey is KGWJPLSPEPVNIE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H8ClFN2O2S/c1-6(5-12)13-16(14,15)7-2-3-9(11)8(10)4-7/h2-4,6,13H,1H3/t6-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide has a molecular weight of 262.69 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 97061579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).