4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide

C27H34Cl3N3O4S — CID 132636143

About 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide (PubChem CID 132636143) has the molecular formula C27H34Cl3N3O4S and a molecular weight of 603.01 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
• PubChem CID: 132636143
• Molecular Formula: C27H34Cl3N3O4S
• Molecular Weight: 603.01 g/mol
• Exact Mass: 601.13
• IUPAC Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
• SMILES: Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C27H34Cl3N3O4S/c1-18-13-14-20(28)16-25(18)33(38(3,36)37)15-7-12-26(34)32(17-22-23(29)10-6-11-24(22)30)19(2)27(35)31-21-8-4-5-9-21/h6,10-11,13-14,16,19,21H,4-5,7-9,12,15,17H2,1-3H3,(H,31,35)
• InChIKey: BWNGYELCRYVHJB-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.01
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide (CID 132636143) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide.

What is the SMILES notation for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCC1)S(C)(=O)=O.

What is the InChIKey of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The InChIKey is BWNGYELCRYVHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl3N3O4S/c1-18-13-14-20(28)16-25(18)33(38(3,36)37)15-7-12-26(34)32(17-22-23(29)10-6-11-24(22)30)19(2)27(35)31-21-8-4-5-9-21/h6,10-11,13-14,16,19,21H,4-5,7-9,12,15,17H2,1-3H3,(H,31,35).

What are the key properties of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide has a molecular weight of 603.01 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 132636143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).