2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C29H34N4O7S — CID 132746250

About 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132746250) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 132746250
• Molecular Formula: C29H34N4O7S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: COc1ccc(CN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)C(C)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C29H34N4O7S/c1-21(2)18-30-29(35)22(3)31(19-23-10-16-26(40-4)17-11-23)28(34)20-32(24-12-14-25(15-13-24)33(36)37)41(38,39)27-8-6-5-7-9-27/h5-17,21-22H,18-20H2,1-4H3,(H,30,35)
• InChIKey: XLEZJORJAHTXHX-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	3.99
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)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132746250) is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(CN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)C(C)C(=O)NCC(C)C)cc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is XLEZJORJAHTXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7S/c1-21(2)18-30-29(35)22(3)31(19-23-10-16-26(40-4)17-11-23)28(34)20-32(24-12-14-25(15-13-24)33(36)37)41(38,39)27-8-6-5-7-9-27/h5-17,21-22H,18-20H2,1-4H3,(H,30,35).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 582.68 g/mol, XLogP of 3.99, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132746250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).