2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide

C35H31ClN2O3S2 — CID 43881989

IUPAC2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1
InChIInChI=1S/C35H31ClN2O3S2/c1-25-12-19-31(20-13-25)43(40,41)38(23-27-14-17-29(36)18-15-27)34-11-7-6-10-32(34)35(39)37-33-21-16-28(22-26(33)2)24-42-30-8-4-3-5-9-30/h3-22H,23-24H2,1-2H3,(H,37,39)
InChIKeyBEJUBQWULASCAM-UHFFFAOYSA-N
MW627.23 g/mol
LogP8.90
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide (PubChem CID 43881989) has the molecular formula C35H31ClN2O3S2 and a molecular weight of 627.23 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
PubChem CID43881989
Molecular FormulaC35H31ClN2O3S2
Molecular Weight627.23 g/mol
Exact Mass626.15
IUPAC Name2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1
InChIInChI=1S/C35H31ClN2O3S2/c1-25-12-19-31(20-13-25)43(40,41)38(23-27-14-17-29(36)18-15-27)34-11-7-6-10-32(34)35(39)37-33-21-16-28(22-26(33)2)24-42-30-8-4-3-5-9-30/h3-22H,23-24H2,1-2H3,(H,37,39)
InChIKeyBEJUBQWULASCAM-UHFFFAOYSA-N
XLogP8.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.23
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4296623
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide
CID 124544509
2-[methyl(methylsulfonyl)amino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1019179
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 94864403
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide
CID 99644429
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 99941642
2-[benzenesulfonyl(benzyl)amino]-N-(2-methylphenyl)benzamide
CID 1097903
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide
CID 1314113
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43880206
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 133165406
2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126116430
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43879930

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide (CID 43881989) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide?
The InChIKey is BEJUBQWULASCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O3S2/c1-25-12-19-31(20-13-25)43(40,41)38(23-27-14-17-29(36)18-15-27)34-11-7-6-10-32(34)35(39)37-33-21-16-28(22-26(33)2)24-42-30-8-4-3-5-9-30/h3-22H,23-24H2,1-2H3,(H,37,39).
What are the key properties of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide?
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide has a molecular weight of 627.23 g/mol, XLogP of 8.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 43881989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).