2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H40N4O6S — CID 133175969

About 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133175969) has the molecular formula C37H40N4O6S and a molecular weight of 668.82 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 133175969
• Molecular Formula: C37H40N4O6S
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.27
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: Cc1ccccc1CN(C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)C(Cc1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C37H40N4O6S/c1-28-13-11-12-16-30(28)26-39(35(25-29-14-5-2-6-15-29)37(43)38-31-17-7-3-8-18-31)36(42)27-40(32-21-23-33(24-22-32)41(44)45)48(46,47)34-19-9-4-10-20-34/h2,4-6,9-16,19-24,31,35H,3,7-8,17-18,25-27H2,1H3,(H,38,43)
• InChIKey: SIHOXJTWOWLRKV-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.82
LogP ≤ 5	6.19
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-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133175969) is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)C(Cc1ccccc1)C(=O)NC1CCCCC1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is SIHOXJTWOWLRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O6S/c1-28-13-11-12-16-30(28)26-39(35(25-29-14-5-2-6-15-29)37(43)38-31-17-7-3-8-18-31)36(42)27-40(32-21-23-33(24-22-32)41(44)45)48(46,47)34-19-9-4-10-20-34/h2,4-6,9-16,19-24,31,35H,3,7-8,17-18,25-27H2,1H3,(H,38,43).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 668.82 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133175969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).