2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C35H38N4O6S — CID 133147146

About 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133147146) has the molecular formula C35H38N4O6S and a molecular weight of 642.78 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 133147146
• Molecular Formula: C35H38N4O6S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.25
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C35H38N4O6S/c1-26-12-11-15-28(22-26)24-37(32(34(41)36-35(2,3)4)23-27-13-7-5-8-14-27)33(40)25-38(29-18-20-30(21-19-29)39(42)43)46(44,45)31-16-9-6-10-17-31/h5-22,32H,23-25H2,1-4H3,(H,36,41)
• InChIKey: OTGLLJDNDQNDNI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	5.65
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)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133147146) is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The InChIKey is OTGLLJDNDQNDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6S/c1-26-12-11-15-28(22-26)24-37(32(34(41)36-35(2,3)4)23-27-13-7-5-8-14-27)33(40)25-38(29-18-20-30(21-19-29)39(42)43)46(44,45)31-16-9-6-10-17-31/h5-22,32H,23-25H2,1-4H3,(H,36,41).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 642.78 g/mol, XLogP of 5.65, 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)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133147146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).