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

C28H32N4O6S — CID 132688366

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

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132688366) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
• PubChem CID: 132688366
• Molecular Formula: C28H32N4O6S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H32N4O6S/c1-4-16-29-28(34)22(3)30(19-23-11-8-10-21(2)17-23)27(33)20-31(24-12-9-13-25(18-24)32(35)36)39(37,38)26-14-6-5-7-15-26/h5-15,17-18,22H,4,16,19-20H2,1-3H3,(H,29,34)
• InChIKey: VLGWZGQRSHGJER-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	4.04
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]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide (CID 132688366) is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide.

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

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

The InChIKey is VLGWZGQRSHGJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-4-16-29-28(34)22(3)30(19-23-11-8-10-21(2)17-23)27(33)20-31(24-12-9-13-25(18-24)32(35)36)39(37,38)26-14-6-5-7-15-26/h5-15,17-18,22H,4,16,19-20H2,1-3H3,(H,29,34).

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

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 552.65 g/mol, XLogP of 4.04, 12 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-methylphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132688366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).