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

C24H23ClN2O3S2 — CID 100752311

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

3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100752311) has the molecular formula C24H23ClN2O3S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100752311
• Molecular Formula: C24H23ClN2O3S2
• Molecular Weight: 487.05 g/mol
• Exact Mass: 486.08
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: Cc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C24H23ClN2O3S2/c1-15-4-10-21(16(2)12-15)17(3)26-32(29,30)20-9-11-22-23(13-20)31-24(28)27(22)14-18-5-7-19(25)8-6-18/h4-13,17,26H,14H2,1-3H3/t17-/m1/s1
• InChIKey: FKSMSSLWCSZFHH-QGZVFWFLSA-N
• XLogP: 5.42
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.05
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100752311) is 3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

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

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

The InChIKey is FKSMSSLWCSZFHH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23ClN2O3S2/c1-15-4-10-21(16(2)12-15)17(3)26-32(29,30)20-9-11-22-23(13-20)31-24(28)27(22)14-18-5-7-19(25)8-6-18/h4-13,17,26H,14H2,1-3H3/t17-/m1/s1.

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

3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 487.05 g/mol, XLogP of 5.42, 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]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100752311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).