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

C34H29ClN2O3S2 — CID 4296623

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

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (PubChem CID 4296623) has the molecular formula C34H29ClN2O3S2 and a molecular weight of 613.20 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
• PubChem CID: 4296623
• Molecular Formula: C34H29ClN2O3S2
• Molecular Weight: 613.20 g/mol
• Exact Mass: 612.13
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1
• InChI: InChI=1S/C34H29ClN2O3S2/c1-25-11-21-31(22-12-25)42(39,40)37(23-26-13-17-28(35)18-14-26)33-10-6-5-9-32(33)34(38)36-29-19-15-27(16-20-29)24-41-30-7-3-2-4-8-30/h2-22H,23-24H2,1H3,(H,36,38)
• InChIKey: VMFYQTMKAXMOCW-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.20
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (CID 4296623) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?

The InChIKey is VMFYQTMKAXMOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN2O3S2/c1-25-11-21-31(22-12-25)42(39,40)37(23-26-13-17-28(35)18-14-26)33-10-6-5-9-32(33)34(38)36-29-19-15-27(16-20-29)24-41-30-7-3-2-4-8-30/h2-22H,23-24H2,1H3,(H,36,38).

What are the key properties of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide has a molecular weight of 613.20 g/mol, XLogP of 8.59, 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-[4-(phenylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 4296623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).