3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C17H19F3N6O2S — CID 134823637

IUPAC3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCNc3ccccc32)c1C1NNNN1
InChIInChI=1S/C17H19F3N6O2S/c18-17(19,20)12-6-5-11(9-7-8-22-13-4-2-1-3-10(9)13)14(15(12)29(21,27)28)16-23-25-26-24-16/h1-6,9,16,22-26H,7-8H2,(H2,21,27,28)
InChIKeyJECDANVOQUXLRF-UHFFFAOYSA-N
MW428.44 g/mol
LogP1.42
Rot. Bonds3

About 3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823637) has the molecular formula C17H19F3N6O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823637
Molecular FormulaC17H19F3N6O2S
Molecular Weight428.44 g/mol
Exact Mass428.12
IUPAC Name3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCNc3ccccc32)c1C1NNNN1
InChIInChI=1S/C17H19F3N6O2S/c18-17(19,20)12-6-5-11(9-7-8-22-13-4-2-1-3-10(9)13)14(15(12)29(21,27)28)16-23-25-26-24-16/h1-6,9,16,22-26H,7-8H2,(H2,21,27,28)
InChIKeyJECDANVOQUXLRF-UHFFFAOYSA-N
XLogP1.42
TPSA120.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823637) is 3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCNc3ccccc32)c1C1NNNN1.
What is the InChIKey of 3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JECDANVOQUXLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O2S/c18-17(19,20)12-6-5-11(9-7-8-22-13-4-2-1-3-10(9)13)14(15(12)29(21,27)28)16-23-25-26-24-16/h1-6,9,16,22-26H,7-8H2,(H2,21,27,28).
What are the key properties of 3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 428.44 g/mol, XLogP of 1.42, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydroquinolin-4-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).