3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide

C25H25ClN2O3S2 — CID 133220460

About 3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide

3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 133220460) has the molecular formula C25H25ClN2O3S2 and a molecular weight of 501.07 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 133220460
• Molecular Formula: C25H25ClN2O3S2
• Molecular Weight: 501.07 g/mol
• Exact Mass: 500.10
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
• SMILES: Cc1cc(C)c(C(C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1C
• InChI: InChI=1S/C25H25ClN2O3S2/c1-15-11-17(3)21(12-16(15)2)18(4)27-33(30,31)20-9-10-23-24(13-20)32-25(29)28(23)14-19-7-5-6-8-22(19)26/h5-13,18,27H,14H2,1-4H3
• InChIKey: LPPLCJSGYLOFQY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.07
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide (CID 133220460) is 3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide is Cc1cc(C)c(C(C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1C.

What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?

The InChIKey is LPPLCJSGYLOFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3S2/c1-15-11-17(3)21(12-16(15)2)18(4)27-33(30,31)20-9-10-23-24(13-20)32-25(29)28(23)14-19-7-5-6-8-22(19)26/h5-13,18,27H,14H2,1-4H3.

What are the key properties of 3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?

3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 501.07 g/mol, XLogP of 5.73, 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]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133220460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).