2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C35H34Cl2N4O6S — CID 133250978

About 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133250978) has the molecular formula C35H34Cl2N4O6S and a molecular weight of 709.65 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133250978
• Molecular Formula: C35H34Cl2N4O6S
• Molecular Weight: 709.65 g/mol
• Exact Mass: 708.16
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H34Cl2N4O6S/c36-27-19-18-26(32(37)21-27)23-39(33(20-25-10-3-1-4-11-25)35(43)38-28-12-7-8-13-28)34(42)24-40(29-14-9-15-30(22-29)41(44)45)48(46,47)31-16-5-2-6-17-31/h1-6,9-11,14-19,21-22,28,33H,7-8,12-13,20,23-24H2,(H,38,43)
• InChIKey: OGBNWHDSBNBEEJ-UHFFFAOYSA-N
• XLogP: 6.80
• 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	709.65
LogP ≤ 5	6.80
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)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133250978) is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.

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

The InChIKey is OGBNWHDSBNBEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2N4O6S/c36-27-19-18-26(32(37)21-27)23-39(33(20-25-10-3-1-4-11-25)35(43)38-28-12-7-8-13-28)34(42)24-40(29-14-9-15-30(22-29)41(44)45)48(46,47)31-16-5-2-6-17-31/h1-6,9-11,14-19,21-22,28,33H,7-8,12-13,20,23-24H2,(H,38,43).

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

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 709.65 g/mol, XLogP of 6.80, 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)-3-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133250978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).