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

C24H23ClN2O3S2 — CID 100755131

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

3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100755131) has the molecular formula C24H23ClN2O3S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100755131
• Molecular Formula: C24H23ClN2O3S2
• Molecular Weight: 487.05 g/mol
• Exact Mass: 486.08
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl
• InChI: InChI=1S/C24H23ClN2O3S2/c1-15(2)19-9-6-7-16(3)23(19)26-32(29,30)18-11-12-21-22(13-18)31-24(28)27(21)14-17-8-4-5-10-20(17)25/h4-13,15,26H,14H2,1-3H3
• InChIKey: HMMMDFNGALAGCV-UHFFFAOYSA-N
• XLogP: 6.00
• 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	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100755131) is 3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl.

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

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

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

3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 487.05 g/mol, XLogP of 6.00, 6 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-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100755131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).