4-[benzenesulfonyl(methyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C31H39N3O4S — CID 133195731

About 4-[benzenesulfonyl(methyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133195731) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133195731
• Molecular Formula: C31H39N3O4S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.27
• IUPAC Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)C(Cc1ccccc1)C(=O)NC(C)C
• InChI: InChI=1S/C31H39N3O4S/c1-24(2)32-31(36)29(22-26-15-7-5-8-16-26)34(23-27-17-12-11-14-25(27)3)30(35)20-13-21-33(4)39(37,38)28-18-9-6-10-19-28/h5-12,14-19,24,29H,13,20-23H2,1-4H3,(H,32,36)
• InChIKey: FOILEIWGYLPIPB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	4.56
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-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133195731) is 4-[benzenesulfonyl(methyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)C(Cc1ccccc1)C(=O)NC(C)C.

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

The InChIKey is FOILEIWGYLPIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-24(2)32-31(36)29(22-26-15-7-5-8-16-26)34(23-27-17-12-11-14-25(27)3)30(35)20-13-21-33(4)39(37,38)28-18-9-6-10-19-28/h5-12,14-19,24,29H,13,20-23H2,1-4H3,(H,32,36).

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

4-[benzenesulfonyl(methyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 549.74 g/mol, XLogP of 4.56, 13 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-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133195731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).