2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide

C28H24ClN3O6S — CID 1314113

About 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide (PubChem CID 1314113) has the molecular formula C28H24ClN3O6S and a molecular weight of 566.04 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide
• PubChem CID: 1314113
• Molecular Formula: C28H24ClN3O6S
• Molecular Weight: 566.04 g/mol
• Exact Mass: 565.11
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H24ClN3O6S/c1-19-7-14-23(15-8-19)39(36,37)31(18-20-9-11-21(29)12-10-20)26-6-4-3-5-24(26)28(33)30-25-17-22(32(34)35)13-16-27(25)38-2/h3-17H,18H2,1-2H3,(H,30,33)
• InChIKey: NIKMWQLADGGZLO-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.04
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide (CID 1314113) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide?

The InChIKey is NIKMWQLADGGZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O6S/c1-19-7-14-23(15-8-19)39(36,37)31(18-20-9-11-21(29)12-10-20)26-6-4-3-5-24(26)28(33)30-25-17-22(32(34)35)13-16-27(25)38-2/h3-17H,18H2,1-2H3,(H,30,33).

What are the key properties of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide?

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide has a molecular weight of 566.04 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide is sourced from PubChem (CID 1314113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).