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

C15H11F3N2O4S2 — CID 100500041

IUPAC3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C15H11F3N2O4S2/c1-20-12-7-6-11(8-13(12)25-14(20)21)26(22,23)19-9-2-4-10(5-3-9)24-15(16,17)18/h2-8,19H,1H3
InChIKeyJPDIHZQBAMJQLE-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.30
Rot. Bonds4

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

3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 100500041) has the molecular formula C15H11F3N2O4S2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID100500041
Molecular FormulaC15H11F3N2O4S2
Molecular Weight404.39 g/mol
Exact Mass404.01
IUPAC Name3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C15H11F3N2O4S2/c1-20-12-7-6-11(8-13(12)25-14(20)21)26(22,23)19-9-2-4-10(5-3-9)24-15(16,17)18/h2-8,19H,1H3
InChIKeyJPDIHZQBAMJQLE-UHFFFAOYSA-N
XLogP3.30
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide (CID 100500041) is 3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide is Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is JPDIHZQBAMJQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4S2/c1-20-12-7-6-11(8-13(12)25-14(20)21)26(22,23)19-9-2-4-10(5-3-9)24-15(16,17)18/h2-8,19H,1H3.
What are the key properties of 3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide?
3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 404.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100500041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).