3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C12H9F3N8O2S — CID 118266582

IUPAC3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1ncc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIInChI=1S/C12H9F3N8O2S/c13-12(14,15)7-2-1-6(5-3-18-11(16)19-4-5)8(9(7)26(17,24)25)10-20-22-23-21-10/h1-4H,(H2,16,18,19)(H2,17,24,25)(H,20,21,22,23)
InChIKeyYEGRJYIRBIJGGL-UHFFFAOYSA-N
MW386.32 g/mol
LogP0.57
Rot. Bonds3

About 3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118266582) has the molecular formula C12H9F3N8O2S and a molecular weight of 386.32 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118266582
Molecular FormulaC12H9F3N8O2S
Molecular Weight386.32 g/mol
Exact Mass386.05
IUPAC Name3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1ncc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIInChI=1S/C12H9F3N8O2S/c13-12(14,15)7-2-1-6(5-3-18-11(16)19-4-5)8(9(7)26(17,24)25)10-20-22-23-21-10/h1-4H,(H2,16,18,19)(H2,17,24,25)(H,20,21,22,23)
InChIKeyYEGRJYIRBIJGGL-UHFFFAOYSA-N
XLogP0.57
TPSA166.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-aminoquinazolin-8-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266337
3-(2-aminoquinazolin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266350
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
3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823679
3''-(2-aminopyrimidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)biphenyl-3-sulfonamdie
CID 134823726
3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823788
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-4-(trifluoromethyl)biphenyl-2-sulfonamide
CID 90313896
3-(6-amino-5-fluoropyridin-3-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266107
3-(6-aminopyridin-3-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823587
6-(((1r,4r)-4-(aminomethyl)cyclohexyl)methyl)-3-(6-aminopyridin-3-yl)-2-(1H-tetrazol-5-yl)benzenesulfonamide
CID 118266269
3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257048

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118266582) is 3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is Nc1ncc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.
What is the InChIKey of 3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YEGRJYIRBIJGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N8O2S/c13-12(14,15)7-2-1-6(5-3-18-11(16)19-4-5)8(9(7)26(17,24)25)10-20-22-23-21-10/h1-4H,(H2,16,18,19)(H2,17,24,25)(H,20,21,22,23).
What are the key properties of 3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 386.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118266582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).