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

C32H40BrN3O7S — CID 133152234

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

2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 133152234) has the molecular formula C32H40BrN3O7S and a molecular weight of 690.66 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide
• PubChem CID: 133152234
• Molecular Formula: C32H40BrN3O7S
• Molecular Weight: 690.66 g/mol
• Exact Mass: 689.18
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H40BrN3O7S/c1-6-8-19-34-32(38)23(3)35(21-24-9-11-25(33)12-10-24)31(37)22-36(26-13-15-27(16-14-26)43-7-2)44(39,40)28-17-18-29(41-4)30(20-28)42-5/h9-18,20,23H,6-8,19,21-22H2,1-5H3,(H,34,38)
• InChIKey: HYXYXDBETHFJCH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.66
LogP ≤ 5	5.39
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-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide (CID 133152234) is 2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.

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

The InChIKey is HYXYXDBETHFJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN3O7S/c1-6-8-19-34-32(38)23(3)35(21-24-9-11-25(33)12-10-24)31(37)22-36(26-13-15-27(16-14-26)43-7-2)44(39,40)28-17-18-29(41-4)30(20-28)42-5/h9-18,20,23H,6-8,19,21-22H2,1-5H3,(H,34,38).

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

2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 690.66 g/mol, XLogP of 5.39, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133152234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).