3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C17H13F3N6O2S — CID 144893405

IUPAC3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESC=Cc1nccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)c1C=C
InChIInChI=1S/C17H13F3N6O2S/c1-3-9-10(7-8-22-13(9)4-2)11-5-6-12(17(18,19)20)15(29(21,27)28)14(11)16-23-25-26-24-16/h3-8H,1-2H2,(H2,21,27,28)(H,23,24,25,26)
InChIKeyXWLXYPSJDIFHHN-UHFFFAOYSA-N
MW422.39 g/mol
LogP2.88
Rot. Bonds5

About 3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 144893405) has the molecular formula C17H13F3N6O2S and a molecular weight of 422.39 g/mol. Its IUPAC name is 3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID144893405
Molecular FormulaC17H13F3N6O2S
Molecular Weight422.39 g/mol
Exact Mass422.08
IUPAC Name3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESC=Cc1nccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)c1C=C
InChIInChI=1S/C17H13F3N6O2S/c1-3-9-10(7-8-22-13(9)4-2)11-5-6-12(17(18,19)20)15(29(21,27)28)14(11)16-23-25-26-24-16/h3-8H,1-2H2,(H2,21,27,28)(H,23,24,25,26)
InChIKeyXWLXYPSJDIFHHN-UHFFFAOYSA-N
XLogP2.88
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 144893405) is 3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is C=Cc1nccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)c1C=C.
What is the InChIKey of 3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XWLXYPSJDIFHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O2S/c1-3-9-10(7-8-22-13(9)4-2)11-5-6-12(17(18,19)20)15(29(21,27)28)14(11)16-23-25-26-24-16/h3-8H,1-2H2,(H2,21,27,28)(H,23,24,25,26).
What are the key properties of 3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 422.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(ethenyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 144893405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).