3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide

C21H14ClF3N2O3S2 — CID 100751718

About 3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 100751718) has the molecular formula C21H14ClF3N2O3S2 and a molecular weight of 498.94 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100751718
• Molecular Formula: C21H14ClF3N2O3S2
• Molecular Weight: 498.94 g/mol
• Exact Mass: 498.01
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide
• SMILES: O=c1sc2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C21H14ClF3N2O3S2/c22-15-5-1-13(2-6-15)12-27-18-10-9-17(11-19(18)31-20(27)28)32(29,30)26-16-7-3-14(4-8-16)21(23,24)25/h1-11,26H,12H2
• InChIKey: JZQDGVHETMRYJK-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.94
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide (CID 100751718) is 3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2n1Cc1ccc(Cl)cc1.

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

The InChIKey is JZQDGVHETMRYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O3S2/c22-15-5-1-13(2-6-15)12-27-18-10-9-17(11-19(18)31-20(27)28)32(29,30)26-16-7-3-14(4-8-16)21(23,24)25/h1-11,26H,12H2.

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

3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 498.94 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100751718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).