2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide

C32H41N3O7S — CID 132752527

About 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide

2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 132752527) has the molecular formula C32H41N3O7S and a molecular weight of 611.76 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide
• PubChem CID: 132752527
• Molecular Formula: C32H41N3O7S
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.27
• IUPAC Name: 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H41N3O7S/c1-6-8-20-33-32(37)24(3)34(22-25-12-10-9-11-13-25)31(36)23-35(26-14-16-27(17-15-26)42-7-2)43(38,39)28-18-19-29(40-4)30(21-28)41-5/h9-19,21,24H,6-8,20,22-23H2,1-5H3,(H,33,37)
• InChIKey: KLKIJKIBMMCHBK-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide?

The IUPAC name of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide (CID 132752527) is 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide?

The canonical SMILES for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide?

The InChIKey is KLKIJKIBMMCHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O7S/c1-6-8-20-33-32(37)24(3)34(22-25-12-10-9-11-13-25)31(36)23-35(26-14-16-27(17-15-26)42-7-2)43(38,39)28-18-19-29(40-4)30(21-28)41-5/h9-19,21,24H,6-8,20,22-23H2,1-5H3,(H,33,37).

What are the key properties of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide?

2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 611.76 g/mol, XLogP of 4.63, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132752527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).