3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C22H19ClN2O3S2 — CID 100750473

About 3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100750473) has the molecular formula C22H19ClN2O3S2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100750473
• Molecular Formula: C22H19ClN2O3S2
• Molecular Weight: 458.99 g/mol
• Exact Mass: 458.05
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C22H19ClN2O3S2/c1-14-3-4-15(2)19(11-14)24-30(27,28)18-9-10-20-21(12-18)29-22(26)25(20)13-16-5-7-17(23)8-6-16/h3-12,24H,13H2,1-2H3
• InChIKey: HULNOVBSXSTBSD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.99
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100750473) is 3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is HULNOVBSXSTBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S2/c1-14-3-4-15(2)19(11-14)24-30(27,28)18-9-10-20-21(12-18)29-22(26)25(20)13-16-5-7-17(23)8-6-16/h3-12,24H,13H2,1-2H3.

What are the key properties of 3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 458.99 g/mol, XLogP of 5.18, 5 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-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100750473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).