4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C31H38ClN3O4S — CID 125068285

About 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125068285) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125068285
• Molecular Formula: C31H38ClN3O4S
• Molecular Weight: 584.18 g/mol
• Exact Mass: 583.23
• IUPAC Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1ccccc1CN(C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C
• InChI: InChI=1S/C31H38ClN3O4S/c1-23(2)33-31(37)29(21-25-12-6-5-7-13-25)34(22-26-14-9-8-11-24(26)3)30(36)15-10-20-35(40(4,38)39)28-18-16-27(32)17-19-28/h5-9,11-14,16-19,23,29H,10,15,20-22H2,1-4H3,(H,33,37)/t29-/m1/s1
• InChIKey: LAWJKTUWTVRHBV-GDLZYMKVSA-N
• XLogP: 5.36
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.18
LogP ≤ 5	5.36
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-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125068285) is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccccc1CN(C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C.

What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is LAWJKTUWTVRHBV-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-23(2)33-31(37)29(21-25-12-6-5-7-13-25)34(22-26-14-9-8-11-24(26)3)30(36)15-10-20-35(40(4,38)39)28-18-16-27(32)17-19-28/h5-9,11-14,16-19,23,29H,10,15,20-22H2,1-4H3,(H,33,37)/t29-/m1/s1.

What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 584.18 g/mol, XLogP of 5.36, 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-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125068285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).