2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C34H36N4O7S — CID 133200948

About 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133200948) has the molecular formula C34H36N4O7S and a molecular weight of 644.75 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 133200948
• Molecular Formula: C34H36N4O7S
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.23
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H36N4O7S/c1-3-20-35-34(40)32(22-26-12-6-4-7-13-26)36(24-27-14-10-17-30(21-27)45-2)33(39)25-37(28-15-11-16-29(23-28)38(41)42)46(43,44)31-18-8-5-9-19-31/h4-19,21,23,32H,3,20,22,24-25H2,1-2H3,(H,35,40)
• InChIKey: SQMHCGALXLUHLB-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 133200948) is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)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-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

The InChIKey is SQMHCGALXLUHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O7S/c1-3-20-35-34(40)32(22-26-12-6-4-7-13-26)36(24-27-14-10-17-30(21-27)45-2)33(39)25-37(28-15-11-16-29(23-28)38(41)42)46(43,44)31-18-8-5-9-19-31/h4-19,21,23,32H,3,20,22,24-25H2,1-2H3,(H,35,40).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 644.75 g/mol, XLogP of 4.97, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133200948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).