2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C35H37BrClN3O5S — CID 133232469

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133232469) has the molecular formula C35H37BrClN3O5S and a molecular weight of 727.12 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 133232469
• Molecular Formula: C35H37BrClN3O5S
• Molecular Weight: 727.12 g/mol
• Exact Mass: 725.13
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H37BrClN3O5S/c1-3-4-20-38-35(42)32(22-26-12-7-5-8-13-26)39(24-27-14-11-15-28(36)21-27)34(41)25-40(29-18-19-33(45-2)31(37)23-29)46(43,44)30-16-9-6-10-17-30/h5-19,21,23,32H,3-4,20,22,24-25H2,1-2H3,(H,38,42)
• InChIKey: CWPYKBUKCUVHCO-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.12
LogP ≤ 5	6.86
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-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 133232469) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is CWPYKBUKCUVHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrClN3O5S/c1-3-4-20-38-35(42)32(22-26-12-7-5-8-13-26)39(24-27-14-11-15-28(36)21-27)34(41)25-40(29-18-19-33(45-2)31(37)23-29)46(43,44)30-16-9-6-10-17-30/h5-19,21,23,32H,3-4,20,22,24-25H2,1-2H3,(H,38,42).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 727.12 g/mol, XLogP of 6.86, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133232469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).