3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C25H25ClN2O4S2 — CID 133190085

About 3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 133190085) has the molecular formula C25H25ClN2O4S2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 133190085
• Molecular Formula: C25H25ClN2O4S2
• Molecular Weight: 517.07 g/mol
• Exact Mass: 516.09
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccc(OC)c(C)c1
• InChI: InChI=1S/C25H25ClN2O4S2/c1-4-21(17-9-12-23(32-3)16(2)13-17)27-34(30,31)19-10-11-22-24(14-19)33-25(29)28(22)15-18-7-5-6-8-20(18)26/h5-14,21,27H,4,15H2,1-3H3
• InChIKey: MBVYFODQSOLKGT-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.07
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 133190085) is 3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccc(OC)c(C)c1.

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

The InChIKey is MBVYFODQSOLKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S2/c1-4-21(17-9-12-23(32-3)16(2)13-17)27-34(30,31)19-10-11-22-24(14-19)33-25(29)28(22)15-18-7-5-6-8-20(18)26/h5-14,21,27H,4,15H2,1-3H3.

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

3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 517.07 g/mol, XLogP of 5.51, 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-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133190085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).