3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C17H15F3N6O2S — CID 118265996

IUPAC3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc3c(c2)CNCC3)c1-c1nn[nH]n1
InChIInChI=1S/C17H15F3N6O2S/c18-17(19,20)13-4-3-12(10-2-1-9-5-6-22-8-11(9)7-10)14(15(13)29(21,27)28)16-23-25-26-24-16/h1-4,7,22H,5-6,8H2,(H2,21,27,28)(H,23,24,25,26)
InChIKeyKHCNIYBOJVWPOS-UHFFFAOYSA-N
MW424.41 g/mol
LogP1.85
Rot. Bonds3

About 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118265996) has the molecular formula C17H15F3N6O2S and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118265996
Molecular FormulaC17H15F3N6O2S
Molecular Weight424.41 g/mol
Exact Mass424.09
IUPAC Name3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc3c(c2)CNCC3)c1-c1nn[nH]n1
InChIInChI=1S/C17H15F3N6O2S/c18-17(19,20)13-4-3-12(10-2-1-9-5-6-22-8-11(9)7-10)14(15(13)29(21,27)28)16-23-25-26-24-16/h1-4,7,22H,5-6,8H2,(H2,21,27,28)(H,23,24,25,26)
InChIKeyKHCNIYBOJVWPOS-UHFFFAOYSA-N
XLogP1.85
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 130230590
3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266386
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
3-(2-amino-1,3-benzothiazol-6-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266297
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266006
3-(4-amino-2-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 130237841
3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 122687759
[5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine
CID 130230659
3-[4-[1-(3-aminocyclobutyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266049
3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266462
3-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118256964
2-(2H-tetrazol-5-yl)-3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257203

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118265996) is 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc3c(c2)CNCC3)c1-c1nn[nH]n1.
What is the InChIKey of 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KHCNIYBOJVWPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2S/c18-17(19,20)13-4-3-12(10-2-1-9-5-6-22-8-11(9)7-10)14(15(13)29(21,27)28)16-23-25-26-24-16/h1-4,7,22H,5-6,8H2,(H2,21,27,28)(H,23,24,25,26).
What are the key properties of 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 424.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118265996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).