4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

C24H31Cl2N3O4S — CID 100515477

About 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100515477) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 100515477
• Molecular Formula: C24H31Cl2N3O4S
• Molecular Weight: 528.50 g/mol
• Exact Mass: 527.14
• IUPAC Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H31Cl2N3O4S/c1-4-15-27-24(31)18(2)29(17-20-21(25)12-8-13-22(20)26)23(30)14-9-16-28(3)34(32,33)19-10-6-5-7-11-19/h5-8,10-13,18H,4,9,14-17H2,1-3H3,(H,27,31)/t18-/m0/s1
• InChIKey: WYFUVTJGKATZOY-SFHVURJKSA-N
• XLogP: 4.34
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100515477) is 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

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

What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 528.50 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100515477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).