2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide

C32H40BrN3O5S — CID 132758046

About 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132758046) has the molecular formula C32H40BrN3O5S and a molecular weight of 658.66 g/mol. Its IUPAC name is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
• PubChem CID: 132758046
• Molecular Formula: C32H40BrN3O5S
• Molecular Weight: 658.66 g/mol
• Exact Mass: 657.19
• IUPAC Name: 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C32H40BrN3O5S/c1-5-8-20-34-32(38)30(6-2)35(22-25-11-9-10-24(4)21-25)31(37)23-36(27-14-16-28(17-15-27)41-7-3)42(39,40)29-18-12-26(33)13-19-29/h9-19,21,30H,5-8,20,22-23H2,1-4H3,(H,34,38)
• InChIKey: HPWRSDBUBAGUPZ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?

The IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide (CID 132758046) is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide.

What is the SMILES notation for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?

The canonical SMILES for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?

The InChIKey is HPWRSDBUBAGUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN3O5S/c1-5-8-20-34-32(38)30(6-2)35(22-25-11-9-10-24(4)21-25)31(37)23-36(27-14-16-28(17-15-27)41-7-3)42(39,40)29-18-12-26(33)13-19-29/h9-19,21,30H,5-8,20,22-23H2,1-4H3,(H,34,38).

What are the key properties of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 658.66 g/mol, XLogP of 6.08, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132758046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).