4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide

C12H14ClFN2O2S — CID 8794996

IUPAC4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCC(C)[C@@](C)(C#N)NS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFN2O2S/c1-8(2)12(3,7-15)16-19(17,18)11-5-4-9(13)6-10(11)14/h4-6,8,16H,1-3H3/t12-/m1/s1
InChIKeyQERMRWNLEYLYMR-GFCCVEGCSA-N
MW304.77 g/mol
LogP2.70
Rot. Bonds4

About 4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide

4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 8794996) has the molecular formula C12H14ClFN2O2S and a molecular weight of 304.77 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID8794996
Molecular FormulaC12H14ClFN2O2S
Molecular Weight304.77 g/mol
Exact Mass304.04
IUPAC Name4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCC(C)[C@@](C)(C#N)NS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFN2O2S/c1-8(2)12(3,7-15)16-19(17,18)11-5-4-9(13)6-10(11)14/h4-6,8,16H,1-3H3/t12-/m1/s1
InChIKeyQERMRWNLEYLYMR-GFCCVEGCSA-N
XLogP2.70
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide
CID 8778267
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2,6-difluorobenzenesulfonamide
CID 8794976
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 63888195
N-(1-aminopropan-2-yl)-4-chloro-2-fluorobenzenesulfonamide
CID 63731769
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119981346
N-(1-amino-2-cyclopropylpropan-2-yl)-4-chloro-2-fluorobenzenesulfonamide
CID 115307924
4-chloro-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79255603
4-chloro-2-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755068
4-chloro-2-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616583
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-N-(cyclopentylmethyl)-2-methylpropanamide
CID 154863576
N-(5-tert-butyl-2-methoxyphenyl)-4-chloro-2-fluorobenzenesulfonamide
CID 2454498
4-chloro-N-(1-cyanoethyl)-2-methylbenzenesulfonamide
CID 75389587

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide (CID 8794996) is 4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide is CC(C)[C@@](C)(C#N)NS(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is QERMRWNLEYLYMR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14ClFN2O2S/c1-8(2)12(3,7-15)16-19(17,18)11-5-4-9(13)6-10(11)14/h4-6,8,16H,1-3H3/t12-/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide?
4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 304.77 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 8794996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).