2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide

C34H36N4O6S — CID 133226800

About 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133226800) has the molecular formula C34H36N4O6S and a molecular weight of 628.75 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133226800
• Molecular Formula: C34H36N4O6S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.24
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H36N4O6S/c1-3-26(2)35-34(40)32(22-27-14-7-4-8-15-27)36(24-28-16-9-5-10-17-28)33(39)25-37(29-18-13-19-30(23-29)38(41)42)45(43,44)31-20-11-6-12-21-31/h4-21,23,26,32H,3,22,24-25H2,1-2H3,(H,35,40)
• InChIKey: KMWWUWWBCLASPR-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	5.34
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]-benzylamino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide (CID 133226800) is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide?

The InChIKey is KMWWUWWBCLASPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6S/c1-3-26(2)35-34(40)32(22-27-14-7-4-8-15-27)36(24-28-16-9-5-10-17-28)33(39)25-37(29-18-13-19-30(23-29)38(41)42)45(43,44)31-20-11-6-12-21-31/h4-21,23,26,32H,3,22,24-25H2,1-2H3,(H,35,40).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide?

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 628.75 g/mol, XLogP of 5.34, 14 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]-benzylamino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133226800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).