2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide

C35H31ClN2O3S — CID 94864403

IUPAC2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1
InChIInChI=1S/C35H31ClN2O3S/c1-25-16-22-30(23-17-25)42(40,41)38(24-27-18-20-29(36)21-19-27)33-15-9-8-14-32(33)35(39)37-34(28-11-4-3-5-12-28)31-13-7-6-10-26(31)2/h3-23,34H,24H2,1-2H3,(H,37,39)/t34-/m0/s1
InChIKeyJCYDMSBLCWSDNA-UMSFTDKQSA-N
MW595.16 g/mol
LogP7.87
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide (PubChem CID 94864403) has the molecular formula C35H31ClN2O3S and a molecular weight of 595.16 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
PubChem CID94864403
Molecular FormulaC35H31ClN2O3S
Molecular Weight595.16 g/mol
Exact Mass594.17
IUPAC Name2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1
InChIInChI=1S/C35H31ClN2O3S/c1-25-16-22-30(23-17-25)42(40,41)38(24-27-18-20-29(36)21-19-27)33-15-9-8-14-32(33)35(39)37-34(28-11-4-3-5-12-28)31-13-7-6-10-26(31)2/h3-23,34H,24H2,1-2H3,(H,37,39)/t34-/m0/s1
InChIKeyJCYDMSBLCWSDNA-UMSFTDKQSA-N
XLogP7.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.16
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 99644759
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 94862659
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide
CID 99644429
2-[benzyl(methylsulfonyl)amino]-N-[(2-methylphenyl)-phenylmethyl]benzamide
CID 43908026
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 133165406
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 99941642
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 92675422
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 99939670
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94027144
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43876590
2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126116430
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4296623

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide (CID 94864403) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
The InChIKey is JCYDMSBLCWSDNA-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H31ClN2O3S/c1-25-16-22-30(23-17-25)42(40,41)38(24-27-18-20-29(36)21-19-27)33-15-9-8-14-32(33)35(39)37-34(28-11-4-3-5-12-28)31-13-7-6-10-26(31)2/h3-23,34H,24H2,1-2H3,(H,37,39)/t34-/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide has a molecular weight of 595.16 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide is sourced from PubChem (CID 94864403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).