2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate

C19H18F3N7O7S2 — CID 135150306

IUPAC2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
SMILESNS(=O)(=O)c1c(S(=O)(=O)CC[NH3+])ccc(-c2ccc3c(c2)CNC3=O)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H17N7O5S2.C2HF3O2/c18-5-6-30(26,27)13-4-3-11(9-1-2-12-10(7-9)8-20-17(12)25)14(15(13)31(19,28)29)16-21-23-24-22-16;3-2(4,5)1(6)7/h1-4,7H,5-6,8,18H2,(H,20,25)(H2,19,28,29)(H,21,22,23,24);(H,6,7)
InChIKeyVGKPPAJFTLFJTK-UHFFFAOYSA-N
MW577.52 g/mol
LogP-2.26
Rot. Bonds6

About 2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate

2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (PubChem CID 135150306) has the molecular formula C19H18F3N7O7S2 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
PubChem CID135150306
Molecular FormulaC19H18F3N7O7S2
Molecular Weight577.52 g/mol
Exact Mass577.07
IUPAC Name2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
SMILESNS(=O)(=O)c1c(S(=O)(=O)CC[NH3+])ccc(-c2ccc3c(c2)CNC3=O)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H17N7O5S2.C2HF3O2/c18-5-6-30(26,27)13-4-3-11(9-1-2-12-10(7-9)8-20-17(12)25)14(15(13)31(19,28)29)16-21-23-24-22-16;3-2(4,5)1(6)7/h1-4,7H,5-6,8,18H2,(H,20,25)(H2,19,28,29)(H,21,22,23,24);(H,6,7)
InChIKeyVGKPPAJFTLFJTK-UHFFFAOYSA-N
XLogP-2.26
TPSA245.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.52
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150290
2-[4-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150236
6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150185
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
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265996
6-(2-aminoethylsulfonyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150221
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-(2-aminoethylsulfonyl)-3-(2-oxo-1H-pyrimidin-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149948
3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171923345
6-(azetidin-1-ium-3-ylsulfonyl)-3-(2-methylquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 135149794

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (CID 135150306) is 2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate is NS(=O)(=O)c1c(S(=O)(=O)CC[NH3+])ccc(-c2ccc3c(c2)CNC3=O)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The InChIKey is VGKPPAJFTLFJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O5S2.C2HF3O2/c18-5-6-30(26,27)13-4-3-11(9-1-2-12-10(7-9)8-20-17(12)25)14(15(13)31(19,28)29)16-21-23-24-22-16;3-2(4,5)1(6)7/h1-4,7H,5-6,8,18H2,(H,20,25)(H2,19,28,29)(H,21,22,23,24);(H,6,7).
What are the key properties of 2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate has a molecular weight of 577.52 g/mol, XLogP of -2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 135150306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).