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

C32H32N4O6S — CID 132635787

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

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-ethyl-3-phenylpropanamide (PubChem CID 132635787) has the molecular formula C32H32N4O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132635787
• Molecular Formula: C32H32N4O6S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.20
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H32N4O6S/c1-2-33-32(38)30(21-25-13-6-3-7-14-25)34(23-26-15-8-4-9-16-26)31(37)24-35(27-17-12-18-28(22-27)36(39)40)43(41,42)29-19-10-5-11-20-29/h3-20,22,30H,2,21,23-24H2,1H3,(H,33,38)
• InChIKey: XGUKTFYUMUJALD-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.57
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-ethyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-ethyl-3-phenylpropanamide (CID 132635787) is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-ethyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-ethyl-3-phenylpropanamide is CCNC(=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-ethyl-3-phenylpropanamide?

The InChIKey is XGUKTFYUMUJALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6S/c1-2-33-32(38)30(21-25-13-6-3-7-14-25)34(23-26-15-8-4-9-16-26)31(37)24-35(27-17-12-18-28(22-27)36(39)40)43(41,42)29-19-10-5-11-20-29/h3-20,22,30H,2,21,23-24H2,1H3,(H,33,38).

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

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-ethyl-3-phenylpropanamide has a molecular weight of 600.70 g/mol, XLogP of 4.57, 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]-benzylamino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132635787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).