3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C17H16F3N7O2S — CID 134823724

IUPAC3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1nccc2cc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)ccc12
InChIInChI=1S/C17H16F3N7O2S/c18-17(19,20)12-4-3-10(8-1-2-11-9(7-8)5-6-23-15(11)21)13(14(12)30(22,28)29)16-24-26-27-25-16/h1-7,16,24-27H,(H2,21,23)(H2,22,28,29)
InChIKeyPRRBXZFBLPNLGJ-UHFFFAOYSA-N
MW439.42 g/mol
LogP1.27
Rot. Bonds3

About 3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823724) has the molecular formula C17H16F3N7O2S and a molecular weight of 439.42 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823724
Molecular FormulaC17H16F3N7O2S
Molecular Weight439.42 g/mol
Exact Mass439.10
IUPAC Name3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1nccc2cc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)ccc12
InChIInChI=1S/C17H16F3N7O2S/c18-17(19,20)12-4-3-10(8-1-2-11-9(7-8)5-6-23-15(11)21)13(14(12)30(22,28)29)16-24-26-27-25-16/h1-7,16,24-27H,(H2,21,23)(H2,22,28,29)
InChIKeyPRRBXZFBLPNLGJ-UHFFFAOYSA-N
XLogP1.27
TPSA147.19 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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-(6-amino-4-methyl-3-pyridyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl) benzenesulfonamide
CID 118266353
3-(6-amino-5-fluoro-3-pyridyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266597
N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
CID 131709566
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
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-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823681
3-isothiazolo[3,4-b]pyridin-3-yl-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823682
3-(2,6-diaminopyridin-4-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823687

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823724) is 3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is Nc1nccc2cc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PRRBXZFBLPNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O2S/c18-17(19,20)12-4-3-10(8-1-2-11-9(7-8)5-6-23-15(11)21)13(14(12)30(22,28)29)16-24-26-27-25-16/h1-7,16,24-27H,(H2,21,23)(H2,22,28,29).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 439.42 g/mol, XLogP of 1.27, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).