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

C34H34Cl2N4O6S — CID 133207053

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

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133207053) has the molecular formula C34H34Cl2N4O6S and a molecular weight of 697.64 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 133207053
• Molecular Formula: C34H34Cl2N4O6S
• Molecular Weight: 697.64 g/mol
• Exact Mass: 696.16
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H34Cl2N4O6S/c1-2-3-19-37-34(42)32(21-25-11-6-4-7-12-25)38(23-26-17-18-30(35)31(36)20-26)33(41)24-39(27-13-10-14-28(22-27)40(43)44)47(45,46)29-15-8-5-9-16-29/h4-18,20,22,32H,2-3,19,21,23-24H2,1H3,(H,37,42)
• InChIKey: ZBXDVPDOIAOTHC-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.64
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 133207053) is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

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

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

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

The InChIKey is ZBXDVPDOIAOTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2N4O6S/c1-2-3-19-37-34(42)32(21-25-11-6-4-7-12-25)38(23-26-17-18-30(35)31(36)20-26)33(41)24-39(27-13-10-14-28(22-27)40(43)44)47(45,46)29-15-8-5-9-16-29/h4-18,20,22,32H,2-3,19,21,23-24H2,1H3,(H,37,42).

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

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 697.64 g/mol, XLogP of 6.65, 15 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]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133207053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).