2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate

C19H19F3N8O6S2 — CID 135150236

IUPAC2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
SMILESCn1cc2cc(-c3ccc(S(=O)(=O)CC[NH3+])c(S(N)(=O)=O)c3-c3nn[nH]n3)ccc2n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H18N8O4S2.C2HF3O2/c1-25-9-11-8-10(2-4-13(11)22-25)12-3-5-14(30(26,27)7-6-18)16(31(19,28)29)15(12)17-20-23-24-21-17;3-2(4,5)1(6)7/h2-5,8-9H,6-7,18H2,1H3,(H2,19,28,29)(H,20,21,23,24);(H,6,7)
InChIKeyUKBCHSUXJPIGLM-UHFFFAOYSA-N
MW576.54 g/mol
LogP-1.62
Rot. Bonds6

About 2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate

2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (PubChem CID 135150236) has the molecular formula C19H19F3N8O6S2 and a molecular weight of 576.54 g/mol. Its IUPAC name is 2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
PubChem CID135150236
Molecular FormulaC19H19F3N8O6S2
Molecular Weight576.54 g/mol
Exact Mass576.08
IUPAC Name2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
SMILESCn1cc2cc(-c3ccc(S(=O)(=O)CC[NH3+])c(S(N)(=O)=O)c3-c3nn[nH]n3)ccc2n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H18N8O4S2.C2HF3O2/c1-25-9-11-8-10(2-4-13(11)22-25)12-3-5-14(30(26,27)7-6-18)16(31(19,28)29)15(12)17-20-23-24-21-17;3-2(4,5)1(6)7/h2-5,8-9H,6-7,18H2,1H3,(H2,19,28,29)(H,20,21,23,24);(H,6,7)
InChIKeyUKBCHSUXJPIGLM-UHFFFAOYSA-N
XLogP-1.62
TPSA234.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150306
2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150290
6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 135149713
2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium
CID 145214815
6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 135150209
2-amino-N-[3-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 135150032
6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 135149794
6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150185
6-(2-aminoethylsulfonyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150221
3-(2-amino-1,3-benzothiazol-6-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266297
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate
CID 135311036
3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 122687759

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (CID 135150236) is 2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate is Cn1cc2cc(-c3ccc(S(=O)(=O)CC[NH3+])c(S(N)(=O)=O)c3-c3nn[nH]n3)ccc2n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The InChIKey is UKBCHSUXJPIGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O4S2.C2HF3O2/c1-25-9-11-8-10(2-4-13(11)22-25)12-3-5-14(30(26,27)7-6-18)16(31(19,28)29)15(12)17-20-23-24-21-17;3-2(4,5)1(6)7/h2-5,8-9H,6-7,18H2,1H3,(H2,19,28,29)(H,20,21,23,24);(H,6,7).
What are the key properties of 2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate has a molecular weight of 576.54 g/mol, XLogP of -1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 135150236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).