3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C24H23ClN2O3S2 — CID 133190078

About 3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 133190078) has the molecular formula C24H23ClN2O3S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 133190078
• Molecular Formula: C24H23ClN2O3S2
• Molecular Weight: 487.05 g/mol
• Exact Mass: 486.08
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccccc1C
• InChI: InChI=1S/C24H23ClN2O3S2/c1-3-21(19-10-6-4-8-16(19)2)26-32(29,30)18-12-13-22-23(14-18)31-24(28)27(22)15-17-9-5-7-11-20(17)25/h4-14,21,26H,3,15H2,1-2H3
• InChIKey: CVLGHLXHNDODCS-UHFFFAOYSA-N
• XLogP: 5.50
• 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	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 133190078) is 3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccccc1C.

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

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

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

3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 487.05 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133190078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).