3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C17H15F3N6O2S — CID 134823642

IUPAC3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cccc3cnccc23)c1C1NNNN1
InChIInChI=1S/C17H15F3N6O2S/c18-17(19,20)13-5-4-12(11-3-1-2-9-8-22-7-6-10(9)11)14(15(13)29(21,27)28)16-23-25-26-24-16/h1-8,16,23-26H,(H2,21,27,28)
InChIKeyZFPGWYYIKPDJQD-UHFFFAOYSA-N
MW424.41 g/mol
LogP1.68
Rot. Bonds3

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

3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823642) has the molecular formula C17H15F3N6O2S and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823642
Molecular FormulaC17H15F3N6O2S
Molecular Weight424.41 g/mol
Exact Mass424.09
IUPAC Name3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cccc3cnccc23)c1C1NNNN1
InChIInChI=1S/C17H15F3N6O2S/c18-17(19,20)13-5-4-12(11-3-1-2-9-8-22-7-6-10(9)11)14(15(13)29(21,27)28)16-23-25-26-24-16/h1-8,16,23-26H,(H2,21,27,28)
InChIKeyZFPGWYYIKPDJQD-UHFFFAOYSA-N
XLogP1.68
TPSA121.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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
3-(4-amino-6-quinolyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266473
3-(4-Amino-7-quinolyl)-2-(1-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266589
5-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl)quinoline 1-oxide
CID 134823641
5-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl)isoquinoline 2-oxide
CID 134823643
3-(4-{[(6-aminopyridin-3-yl)methyl]amino}cyclohex-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzene sulfonamide
CID 134823678
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

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823642) is 3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cccc3cnccc23)c1C1NNNN1.
What is the InChIKey of 3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZFPGWYYIKPDJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2S/c18-17(19,20)13-5-4-12(11-3-1-2-9-8-22-7-6-10(9)11)14(15(13)29(21,27)28)16-23-25-26-24-16/h1-8,16,23-26H,(H2,21,27,28).
What are the key properties of 3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 424.41 g/mol, XLogP of 1.68, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-5-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).