4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

C31H36Cl3N3O4S — CID 133256176

About 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (PubChem CID 133256176) has the molecular formula C31H36Cl3N3O4S and a molecular weight of 653.07 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 133256176
• Molecular Formula: C31H36Cl3N3O4S
• Molecular Weight: 653.07 g/mol
• Exact Mass: 651.15
• IUPAC Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
• InChI: InChI=1S/C31H36Cl3N3O4S/c1-4-17-35-31(39)29(20-23-10-6-5-7-11-23)36(21-24-15-16-26(33)27(34)19-24)30(38)14-9-18-37(42(3,40)41)28-13-8-12-25(32)22(28)2/h5-8,10-13,15-16,19,29H,4,9,14,17-18,20-21H2,1-3H3,(H,35,39)
• InChIKey: SDNZCIRRRICTHK-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.07
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (CID 133256176) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.

What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The InChIKey is SDNZCIRRRICTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl3N3O4S/c1-4-17-35-31(39)29(20-23-10-6-5-7-11-23)36(21-24-15-16-26(33)27(34)19-24)30(38)14-9-18-37(42(3,40)41)28-13-8-12-25(32)22(28)2/h5-8,10-13,15-16,19,29H,4,9,14,17-18,20-21H2,1-3H3,(H,35,39).

What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 653.07 g/mol, XLogP of 6.67, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133256176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).