N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide

C38H35ClN2O4S — CID 99942740

About N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide

N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 99942740) has the molecular formula C38H35ClN2O4S and a molecular weight of 651.23 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 99942740
• Molecular Formula: C38H35ClN2O4S
• Molecular Weight: 651.23 g/mol
• Exact Mass: 650.20
• IUPAC Name: N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
• InChI: InChI=1S/C38H35ClN2O4S/c1-26-12-22-33(23-13-26)46(44,45)41(25-27-14-20-31(39)21-15-27)35-11-6-5-10-34(35)37(43)40-32-9-7-8-29(24-32)36(42)28-16-18-30(19-17-28)38(2,3)4/h5-24H,25H2,1-4H3,(H,40,43)
• InChIKey: RZYIIANSZAQXJW-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.23
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide (CID 99942740) is N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1.

What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is RZYIIANSZAQXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN2O4S/c1-26-12-22-33(23-13-26)46(44,45)41(25-27-14-20-31(39)21-15-27)35-11-6-5-10-34(35)37(43)40-32-9-7-8-29(24-32)36(42)28-16-18-30(19-17-28)38(2,3)4/h5-24H,25H2,1-4H3,(H,40,43).

What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 651.23 g/mol, XLogP of 8.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 99942740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).