N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide

C15H13ClN2O2S — CID 106832854

IUPACN-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc(Cl)cc2)ccc1C#N
InChIInChI=1S/C15H13ClN2O2S/c1-11-8-15(7-4-13(11)9-17)21(19,20)18-10-12-2-5-14(16)6-3-12/h2-8,18H,10H2,1H3
InChIKeyVOJYFJGZTWNYRG-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.00
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide

N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide (PubChem CID 106832854) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide
PubChem CID106832854
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC NameN-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc(Cl)cc2)ccc1C#N
InChIInChI=1S/C15H13ClN2O2S/c1-11-8-15(7-4-13(11)9-17)21(19,20)18-10-12-2-5-14(16)6-3-12/h2-8,18H,10H2,1H3
InChIKeyVOJYFJGZTWNYRG-UHFFFAOYSA-N
XLogP3.00
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
N-[(4-chlorophenyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 19680628
4-cyano-3-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 106833060
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
3-cyano-4-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 63239212
4-cyano-3-methyl-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 106833079
3-(aminomethyl)-N-[(4-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 106023385
4-cyano-N-(cyclopentylmethyl)-3-methylbenzenesulfonamide
CID 106833028
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 18131225
N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
CID 106833285

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide (CID 106832854) is N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCc2ccc(Cl)cc2)ccc1C#N.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide?
The InChIKey is VOJYFJGZTWNYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-11-8-15(7-4-13(11)9-17)21(19,20)18-10-12-2-5-14(16)6-3-12/h2-8,18H,10H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide?
N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide has a molecular weight of 320.80 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide is sourced from PubChem (CID 106832854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).