4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide

C29H40ClN3O4S — CID 125056060

About 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 125056060) has the molecular formula C29H40ClN3O4S and a molecular weight of 562.18 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
• PubChem CID: 125056060
• Molecular Formula: C29H40ClN3O4S
• Molecular Weight: 562.18 g/mol
• Exact Mass: 561.24
• IUPAC Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
• SMILES: Cc1ccccc1CN(C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C29H40ClN3O4S/c1-21-11-8-9-12-24(21)20-32(23(3)29(35)31-26-13-6-5-7-14-26)28(34)15-10-18-33(38(4,36)37)27-19-25(30)17-16-22(27)2/h8-9,11-12,16-17,19,23,26H,5-7,10,13-15,18,20H2,1-4H3,(H,31,35)/t23-/m1/s1
• InChIKey: IYMAJBIUUDEKBT-HSZRJFAPSA-N
• XLogP: 5.37
• 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	562.18
LogP ≤ 5	5.37
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-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?

The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide (CID 125056060) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide.

What is the SMILES notation for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?

The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide is Cc1ccccc1CN(C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCCC1.

What is the InChIKey of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?

The InChIKey is IYMAJBIUUDEKBT-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H40ClN3O4S/c1-21-11-8-9-12-24(21)20-32(23(3)29(35)31-26-13-6-5-7-14-26)28(34)15-10-18-33(38(4,36)37)27-19-25(30)17-16-22(27)2/h8-9,11-12,16-17,19,23,26H,5-7,10,13-15,18,20H2,1-4H3,(H,31,35)/t23-/m1/s1.

What are the key properties of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 562.18 g/mol, XLogP of 5.37, 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-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125056060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).