3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C24H23ClN2O3S2 — CID 100753902

About 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100753902) has the molecular formula C24H23ClN2O3S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100753902
• Molecular Formula: C24H23ClN2O3S2
• Molecular Weight: 487.05 g/mol
• Exact Mass: 486.08
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CC(C)(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H23ClN2O3S2/c1-24(2,15-17-6-4-3-5-7-17)26-32(29,30)20-12-13-21-22(14-20)31-23(28)27(21)16-18-8-10-19(25)11-9-18/h3-14,26H,15-16H2,1-2H3
• InChIKey: IUHPHOVCCBABTP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.05
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100753902) is 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide is CC(C)(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is IUHPHOVCCBABTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S2/c1-24(2,15-17-6-4-3-5-7-17)26-32(29,30)20-12-13-21-22(14-20)31-23(28)27(21)16-18-8-10-19(25)11-9-18/h3-14,26H,15-16H2,1-2H3.

What are the key properties of 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 487.05 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100753902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).