4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C24H31Cl2N3O4S — CID 100675447

About 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100675447) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100675447
• Molecular Formula: C24H31Cl2N3O4S
• Molecular Weight: 528.50 g/mol
• Exact Mass: 527.14
• IUPAC Name: 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
• InChI: InChI=1S/C24H31Cl2N3O4S/c1-17(2)27-24(31)18(3)28(16-19-8-5-6-9-22(19)26)23(30)10-7-15-29(34(4,32)33)21-13-11-20(25)12-14-21/h5-6,8-9,11-14,17-18H,7,10,15-16H2,1-4H3,(H,27,31)/t18-/m0/s1
• InChIKey: PMPBOIDFSNJBRF-SFHVURJKSA-N
• XLogP: 4.48
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	4.48
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-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100675447) is 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.

What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is PMPBOIDFSNJBRF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-17(2)27-24(31)18(3)28(16-19-8-5-6-9-22(19)26)23(30)10-7-15-29(34(4,32)33)21-13-11-20(25)12-14-21/h5-6,8-9,11-14,17-18H,7,10,15-16H2,1-4H3,(H,27,31)/t18-/m0/s1.

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

4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 528.50 g/mol, XLogP of 4.48, 11 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-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100675447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).