2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide

C31H31ClN2O3S — CID 99941642

About 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide (PubChem CID 99941642) has the molecular formula C31H31ClN2O3S and a molecular weight of 547.12 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
• PubChem CID: 99941642
• Molecular Formula: C31H31ClN2O3S
• Molecular Weight: 547.12 g/mol
• Exact Mass: 546.17
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
• SMILES: CC[C@H](NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
• InChI: InChI=1S/C31H31ClN2O3S/c1-4-29(25-15-9-22(2)10-16-25)33-31(35)28-7-5-6-8-30(28)34(21-24-13-17-26(32)18-14-24)38(36,37)27-19-11-23(3)12-20-27/h5-20,29H,4,21H2,1-3H3,(H,33,35)/t29-/m0/s1
• InChIKey: GLLWLJWCGNFTQY-LJAQVGFWSA-N
• XLogP: 7.23
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.12
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide (CID 99941642) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide is CC[C@H](NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide?

The InChIKey is GLLWLJWCGNFTQY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31ClN2O3S/c1-4-29(25-15-9-22(2)10-16-25)33-31(35)28-7-5-6-8-30(28)34(21-24-13-17-26(32)18-14-24)38(36,37)27-19-11-23(3)12-20-27/h5-20,29H,4,21H2,1-3H3,(H,33,35)/t29-/m0/s1.

What are the key properties of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide?

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide has a molecular weight of 547.12 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide is sourced from PubChem (CID 99941642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).