4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide

C32H36Cl3N3O4S — CID 133261222

About 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide (PubChem CID 133261222) has the molecular formula C32H36Cl3N3O4S and a molecular weight of 665.08 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
• PubChem CID: 133261222
• Molecular Formula: C32H36Cl3N3O4S
• Molecular Weight: 665.08 g/mol
• Exact Mass: 663.15
• IUPAC Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H36Cl3N3O4S/c1-43(41,42)38(26-18-16-24(33)17-19-26)20-8-15-31(39)37(22-27-28(34)13-7-14-29(27)35)30(21-23-9-3-2-4-10-23)32(40)36-25-11-5-6-12-25/h2-4,7,9-10,13-14,16-19,25,30H,5-6,8,11-12,15,20-22H2,1H3,(H,36,40)
• InChIKey: RKROYTVLUXPPSJ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.08
LogP ≤ 5	6.89
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-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide (CID 133261222) is 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide.

What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(Cl)cc1.

What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The InChIKey is RKROYTVLUXPPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl3N3O4S/c1-43(41,42)38(26-18-16-24(33)17-19-26)20-8-15-31(39)37(22-27-28(34)13-7-14-29(27)35)30(21-23-9-3-2-4-10-23)32(40)36-25-11-5-6-12-25/h2-4,7,9-10,13-14,16-19,25,30H,5-6,8,11-12,15,20-22H2,1H3,(H,36,40).

What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide has a molecular weight of 665.08 g/mol, XLogP of 6.89, 13 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-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 133261222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).