3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C17H15F3N6O3S — CID 134823643

IUPAC3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cccc3c[n+]([O-])ccc23)c1C1NNNN1
InChIInChI=1S/C17H15F3N6O3S/c18-17(19,20)13-5-4-12(11-3-1-2-9-8-26(27)7-6-10(9)11)14(15(13)30(21,28)29)16-22-24-25-23-16/h1-8,16,22-25H,(H2,21,28,29)
InChIKeyXCDQMYTVKIADFQ-UHFFFAOYSA-N
MW440.41 g/mol
LogP0.92
Rot. Bonds3

About 3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823643) has the molecular formula C17H15F3N6O3S and a molecular weight of 440.41 g/mol. Its IUPAC name is 3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823643
Molecular FormulaC17H15F3N6O3S
Molecular Weight440.41 g/mol
Exact Mass440.09
IUPAC Name3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cccc3c[n+]([O-])ccc23)c1C1NNNN1
InChIInChI=1S/C17H15F3N6O3S/c18-17(19,20)13-5-4-12(11-3-1-2-9-8-26(27)7-6-10(9)11)14(15(13)30(21,28)29)16-22-24-25-23-16/h1-8,16,22-25H,(H2,21,28,29)
InChIKeyXCDQMYTVKIADFQ-UHFFFAOYSA-N
XLogP0.92
TPSA135.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(Quinolin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118256898
3-quinolin-4-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265930
5-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl)quinoline 1-oxide
CID 134823641
3-(Isoquinolin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823642
3-(6-piperidin-4-ylpyridin-3-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823717
3-(4-methylpyridin-3-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823720
3-(1-aminoisoquinolin-6-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823724
3-(2-fluoropyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 134823488
3-(6-fluoropyridin-3-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 134823490
3-(5-fluoropyridin-3-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 134823509
3-(6-aminopyridin-3-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823587
3-(2-(5-Amino-6-(aminomethyl)pyridin-3-yl)ethyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823640

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823643) is 3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cccc3c[n+]([O-])ccc23)c1C1NNNN1.
What is the InChIKey of 3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XCDQMYTVKIADFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O3S/c18-17(19,20)13-5-4-12(11-3-1-2-9-8-26(27)7-6-10(9)11)14(15(13)30(21,28)29)16-22-24-25-23-16/h1-8,16,22-25H,(H2,21,28,29).
What are the key properties of 3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 440.41 g/mol, XLogP of 0.92, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxidoisoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).