2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide

C32H41N3O6S — CID 132749301

About 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132749301) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
• PubChem CID: 132749301
• Molecular Formula: C32H41N3O6S
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.27
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H41N3O6S/c1-6-8-19-33-32(37)28(7-2)34(22-25-14-12-13-24(3)20-25)31(36)23-35(42(38,39)27-15-10-9-11-16-27)29-21-26(40-4)17-18-30(29)41-5/h9-18,20-21,28H,6-8,19,22-23H2,1-5H3,(H,33,37)
• InChIKey: WTGLUGSEJKJCDZ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.76
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide (CID 132749301) is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?

The InChIKey is WTGLUGSEJKJCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-6-8-19-33-32(37)28(7-2)34(22-25-14-12-13-24(3)20-25)31(36)23-35(42(38,39)27-15-10-9-11-16-27)29-21-26(40-4)17-18-30(29)41-5/h9-18,20-21,28H,6-8,19,22-23H2,1-5H3,(H,33,37).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?

2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 595.76 g/mol, XLogP of 4.93, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132749301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).