2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C35H36Cl3N3O4S — CID 133207047

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133207047) has the molecular formula C35H36Cl3N3O4S and a molecular weight of 701.12 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 133207047
• Molecular Formula: C35H36Cl3N3O4S
• Molecular Weight: 701.12 g/mol
• Exact Mass: 699.15
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H36Cl3N3O4S/c1-3-4-20-39-35(43)33(22-26-12-7-5-8-13-26)40(23-27-18-19-30(37)31(38)21-27)34(42)24-41(32-17-11-16-29(36)25(32)2)46(44,45)28-14-9-6-10-15-28/h5-19,21,33H,3-4,20,22-24H2,1-2H3,(H,39,43)
• InChIKey: AZVTVOUOAPQHRV-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.12
LogP ≤ 5	7.71
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 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 133207047) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1.

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

The InChIKey is AZVTVOUOAPQHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl3N3O4S/c1-3-4-20-39-35(43)33(22-26-12-7-5-8-13-26)40(23-27-18-19-30(37)31(38)21-27)34(42)24-41(32-17-11-16-29(36)25(32)2)46(44,45)28-14-9-6-10-15-28/h5-19,21,33H,3-4,20,22-24H2,1-2H3,(H,39,43).

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

2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 701.12 g/mol, XLogP of 7.71, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133207047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).