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

C16H13F3N2O4S2 — CID 100500053

IUPAC3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C16H13F3N2O4S2/c1-2-21-13-8-7-12(9-14(13)26-15(21)22)27(23,24)20-10-3-5-11(6-4-10)25-16(17,18)19/h3-9,20H,2H2,1H3
InChIKeyODGKUHGEZOXEBT-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.78
Rot. Bonds5

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

3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 100500053) has the molecular formula C16H13F3N2O4S2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID100500053
Molecular FormulaC16H13F3N2O4S2
Molecular Weight418.42 g/mol
Exact Mass418.03
IUPAC Name3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C16H13F3N2O4S2/c1-2-21-13-8-7-12(9-14(13)26-15(21)22)27(23,24)20-10-3-5-11(6-4-10)25-16(17,18)19/h3-9,20H,2H2,1H3
InChIKeyODGKUHGEZOXEBT-UHFFFAOYSA-N
XLogP3.78
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723396
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
CID 100540988
N-(3-chlorophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100722674
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100739899
3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723207
3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
CID 100724111
3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725688
N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
CID 53080417
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide (CID 100500053) is 3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide is CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ODGKUHGEZOXEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4S2/c1-2-21-13-8-7-12(9-14(13)26-15(21)22)27(23,24)20-10-3-5-11(6-4-10)25-16(17,18)19/h3-9,20H,2H2,1H3.
What are the key properties of 3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide?
3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 418.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100500053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).