4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C31H36Cl3N3O4S — CID 133174200

About 4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133174200) has the molecular formula C31H36Cl3N3O4S and a molecular weight of 653.07 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133174200
• Molecular Formula: C31H36Cl3N3O4S
• Molecular Weight: 653.07 g/mol
• Exact Mass: 651.15
• IUPAC Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
• InChI: InChI=1S/C31H36Cl3N3O4S/c1-22(2)20-35-31(39)29(19-23-8-5-4-6-9-23)36(21-24-11-16-27(33)28(34)18-24)30(38)10-7-17-37(42(3,40)41)26-14-12-25(32)13-15-26/h4-6,8-9,11-16,18,22,29H,7,10,17,19-21H2,1-3H3,(H,35,39)
• InChIKey: VVJLXAOYTXZJGG-UHFFFAOYSA-N
• XLogP: 6.61
• 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	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133174200) is 4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.

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

The InChIKey is VVJLXAOYTXZJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl3N3O4S/c1-22(2)20-35-31(39)29(19-23-8-5-4-6-9-23)36(21-24-11-16-27(33)28(34)18-24)30(38)10-7-17-37(42(3,40)41)26-14-12-25(32)13-15-26/h4-6,8-9,11-16,18,22,29H,7,10,17,19-21H2,1-3H3,(H,35,39).

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

4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 653.07 g/mol, XLogP of 6.61, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133174200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).