2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H36N4O7S — CID 133154237

About 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133154237) has the molecular formula C34H36N4O7S and a molecular weight of 644.75 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133154237
• Molecular Formula: C34H36N4O7S
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.23
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C34H36N4O7S/c1-25(2)35-34(40)32(22-26-11-6-4-7-12-26)36(23-27-13-10-14-30(21-27)45-3)33(39)24-37(28-17-19-29(20-18-28)38(41)42)46(43,44)31-15-8-5-9-16-31/h4-21,25,32H,22-24H2,1-3H3,(H,35,40)
• InChIKey: YVJKRQJZIQKJBL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	4.96
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]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133154237) is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)C)c1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

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

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 644.75 g/mol, XLogP of 4.96, 14 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]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133154237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).