N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide

C16H15FN2O2S — CID 135071001

IUPACN-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C#N)c2ccccc2F)cc1
InChIInChI=1S/C16H15FN2O2S/c1-12-7-9-13(10-8-12)22(20,21)19-16(2,11-18)14-5-3-4-6-15(14)17/h3-10,19H,1-2H3
InChIKeyVCYCWXKTQHLVIT-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.85
Rot. Bonds4

About N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide

N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 135071001) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID135071001
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC NameN-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C#N)c2ccccc2F)cc1
InChIInChI=1S/C16H15FN2O2S/c1-12-7-9-13(10-8-12)22(20,21)19-16(2,11-18)14-5-3-4-6-15(14)17/h3-10,19H,1-2H3
InChIKeyVCYCWXKTQHLVIT-UHFFFAOYSA-N
XLogP2.85
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide
CID 135070084
N-[2-(2-fluorophenyl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 110445897
N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide
CID 61122906
N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 15981829
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
4-methyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)benzenesulfonamide
CID 75458388
N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide
CID 135070539
4-methyl-N-[2-(4-methylphenyl)-1-oxopropan-2-yl]benzenesulfonamide
CID 101403953
N-[(E)-1-cyano-1,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 11954463
N-[2-(4-fluorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 110440972
4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 71816821
2-[2-(2-fluorophenyl)propan-2-ylamino]acetonitrile
CID 126987057

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide (CID 135071001) is N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C#N)c2ccccc2F)cc1.
What is the InChIKey of N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is VCYCWXKTQHLVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-12-7-9-13(10-8-12)22(20,21)19-16(2,11-18)14-5-3-4-6-15(14)17/h3-10,19H,1-2H3.
What are the key properties of N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 318.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135071001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).