N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C35H35Cl4N3O4S — CID 133207263

About N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133207263) has the molecular formula C35H35Cl4N3O4S and a molecular weight of 735.56 g/mol. Its IUPAC name is N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133207263
• Molecular Formula: C35H35Cl4N3O4S
• Molecular Weight: 735.56 g/mol
• Exact Mass: 733.11
• IUPAC Name: N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H35Cl4N3O4S/c1-3-4-18-40-35(44)33(20-25-8-6-5-7-9-25)41(22-26-12-16-29(37)31(39)19-26)34(43)23-42(32-21-27(36)13-17-30(32)38)47(45,46)28-14-10-24(2)11-15-28/h5-17,19,21,33H,3-4,18,20,22-23H2,1-2H3,(H,40,44)
• InChIKey: SCGBDKJFDXVYBV-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.56
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133207263) is N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is SCGBDKJFDXVYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl4N3O4S/c1-3-4-18-40-35(44)33(20-25-8-6-5-7-9-25)41(22-26-12-16-29(37)31(39)19-26)34(43)23-42(32-21-27(36)13-17-30(32)38)47(45,46)28-14-10-24(2)11-15-28/h5-17,19,21,33H,3-4,18,20,22-23H2,1-2H3,(H,40,44).

What are the key properties of N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 735.56 g/mol, XLogP of 8.36, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133207263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).