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

C32H36Cl3N3O4S — CID 100542441

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

4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide (PubChem CID 100542441) has the molecular formula C32H36Cl3N3O4S and a molecular weight of 665.08 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
• PubChem CID: 100542441
• Molecular Formula: C32H36Cl3N3O4S
• Molecular Weight: 665.08 g/mol
• Exact Mass: 663.15
• IUPAC Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-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@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(Cl)c1
• InChI: InChI=1S/C32H36Cl3N3O4S/c1-43(41,42)38(26-15-7-12-24(33)21-26)19-9-18-31(39)37(22-27-28(34)16-8-17-29(27)35)30(20-23-10-3-2-4-11-23)32(40)36-25-13-5-6-14-25/h2-4,7-8,10-12,15-17,21,25,30H,5-6,9,13-14,18-20,22H2,1H3,(H,36,40)/t30-/m0/s1
• InChIKey: USZNXKMQKMQZOS-PMERELPUSA-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-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide (CID 100542441) is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide.

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

The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-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@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(Cl)c1.

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

The InChIKey is USZNXKMQKMQZOS-PMERELPUSA-N. The full InChI is InChI=1S/C32H36Cl3N3O4S/c1-43(41,42)38(26-15-7-12-24(33)21-26)19-9-18-31(39)37(22-27-28(34)16-8-17-29(27)35)30(20-23-10-3-2-4-11-23)32(40)36-25-13-5-6-14-25/h2-4,7-8,10-12,15-17,21,25,30H,5-6,9,13-14,18-20,22H2,1H3,(H,36,40)/t30-/m0/s1.

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

4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-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-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 100542441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).