2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide

C30H36ClN3O5S — CID 132747384

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132747384) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide
• PubChem CID: 132747384
• Molecular Formula: C30H36ClN3O5S
• Molecular Weight: 586.15 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H36ClN3O5S/c1-5-6-18-32-30(36)23(3)33(20-24-14-12-22(2)13-15-24)29(35)21-34(25-16-17-28(39-4)27(31)19-25)40(37,38)26-10-8-7-9-11-26/h7-17,19,23H,5-6,18,20-21H2,1-4H3,(H,32,36)
• InChIKey: GSFMRJIIIZFKSW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.15
LogP ≤ 5	5.19
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]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide (CID 132747384) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide.

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

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(C)cc1)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]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide?

The InChIKey is GSFMRJIIIZFKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-5-6-18-32-30(36)23(3)33(20-24-14-12-22(2)13-15-24)29(35)21-34(25-16-17-28(39-4)27(31)19-25)40(37,38)26-10-8-7-9-11-26/h7-17,19,23H,5-6,18,20-21H2,1-4H3,(H,32,36).

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

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 586.15 g/mol, XLogP of 5.19, 13 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]-[(4-methylphenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132747384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).