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

C23H21ClN2O3S2 — CID 100751485

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

3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 100751485) has the molecular formula C23H21ClN2O3S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100751485
• Molecular Formula: C23H21ClN2O3S2
• Molecular Weight: 473.02 g/mol
• Exact Mass: 472.07
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
• SMILES: CC(C)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C23H21ClN2O3S2/c1-15(2)19-5-3-4-6-20(19)25-31(28,29)18-11-12-21-22(13-18)30-23(27)26(21)14-16-7-9-17(24)10-8-16/h3-13,15,25H,14H2,1-2H3
• InChIKey: QAQREWHBTVIENT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.02
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide (CID 100751485) is 3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide is CC(C)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1.

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

The InChIKey is QAQREWHBTVIENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S2/c1-15(2)19-5-3-4-6-20(19)25-31(28,29)18-11-12-21-22(13-18)30-23(27)26(21)14-16-7-9-17(24)10-8-16/h3-13,15,25H,14H2,1-2H3.

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

3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 473.02 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100751485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).