4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide

C25H34ClN3O4S — CID 100535432

About 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide

4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide (PubChem CID 100535432) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
• PubChem CID: 100535432
• Molecular Formula: C25H34ClN3O4S
• Molecular Weight: 508.08 g/mol
• Exact Mass: 507.20
• IUPAC Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
• SMILES: CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C25H34ClN3O4S/c1-4-16-27-25(31)20(2)28(18-15-21-10-6-5-7-11-21)24(30)14-9-17-29(34(3,32)33)23-13-8-12-22(26)19-23/h5-8,10-13,19-20H,4,9,14-18H2,1-3H3,(H,27,31)/t20-/m0/s1
• InChIKey: KSJPICLSAMEYJJ-FQEVSTJZSA-N
• XLogP: 3.87
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.08
LogP ≤ 5	3.87
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-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide (CID 100535432) is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide.

What is the SMILES notation for 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide is CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.

What is the InChIKey of 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

The InChIKey is KSJPICLSAMEYJJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-4-16-27-25(31)20(2)28(18-15-21-10-6-5-7-11-21)24(30)14-9-17-29(34(3,32)33)23-13-8-12-22(26)19-23/h5-8,10-13,19-20H,4,9,14-18H2,1-3H3,(H,27,31)/t20-/m0/s1.

What are the key properties of 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 508.08 g/mol, XLogP of 3.87, 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-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 100535432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).