N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide

C16H15ClN2O2S — CID 135070084

IUPACN-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C#N)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H15ClN2O2S/c1-12-6-8-15(9-7-12)22(20,21)19-16(2,11-18)13-4-3-5-14(17)10-13/h3-10,19H,1-2H3
InChIKeyCRVAPXSGANFGKU-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.37
Rot. Bonds4

About N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide

N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide (PubChem CID 135070084) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide
PubChem CID135070084
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC NameN-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C#N)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H15ClN2O2S/c1-12-6-8-15(9-7-12)22(20,21)19-16(2,11-18)13-4-3-5-14(17)10-13/h3-10,19H,1-2H3
InChIKeyCRVAPXSGANFGKU-UHFFFAOYSA-N
XLogP3.37
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 15981829
N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135071001
N-[2-(3-chlorophenyl)propan-2-yl]-4-fluorobenzenesulfonamide
CID 110446078
N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide
CID 135070539
N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide
CID 61122906
N-[(E)-1-cyano-1,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 11954463
1-tert-butyl-3-chlorobenzene;sulfuryl dichloride
CID 174401484
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
4-methyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)benzenesulfonamide
CID 75458388
N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 11774034
4-methyl-N-[2-(4-methylphenyl)-1-oxopropan-2-yl]benzenesulfonamide
CID 101403953
1-[4-(tert-butylsulfamoyl)phenyl]-3-(3-chlorophenyl)urea
CID 1226693

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide (CID 135070084) is N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C#N)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide?
The InChIKey is CRVAPXSGANFGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-12-6-8-15(9-7-12)22(20,21)19-16(2,11-18)13-4-3-5-14(17)10-13/h3-10,19H,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide?
N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide has a molecular weight of 334.83 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135070084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).