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

C24H23ClN2O4S2 — CID 100756382

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

3-[(2-chlorophenyl)methyl]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100756382) has the molecular formula C24H23ClN2O4S2 and a molecular weight of 503.05 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100756382
• Molecular Formula: C24H23ClN2O4S2
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.08
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: Cc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1
• InChI: InChI=1S/C24H23ClN2O4S2/c1-16-7-9-19(10-8-16)31-15-17(2)26-33(29,30)20-11-12-22-23(13-20)32-24(28)27(22)14-18-5-3-4-6-21(18)25/h3-13,17,26H,14-15H2,1-2H3/t17-/m1/s1
• InChIKey: OKXOEYDJWJUQPG-QGZVFWFLSA-N
• XLogP: 4.82
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100756382) is 3-[(2-chlorophenyl)methyl]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1.

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

The InChIKey is OKXOEYDJWJUQPG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23ClN2O4S2/c1-16-7-9-19(10-8-16)31-15-17(2)26-33(29,30)20-11-12-22-23(13-20)32-24(28)27(22)14-18-5-3-4-6-21(18)25/h3-13,17,26H,14-15H2,1-2H3/t17-/m1/s1.

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

3-[(2-chlorophenyl)methyl]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 503.05 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100756382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).