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

C17H18F3N7O7S2 — CID 135150290

IUPAC2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
SMILESNS(=O)(=O)c1c(S(=O)(=O)CC[NH3+])ccc(-c2cncc(CO)c2)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H17N7O5S2.C2HF3O2/c16-3-4-28(24,25)12-2-1-11(10-5-9(8-23)6-18-7-10)13(14(12)29(17,26)27)15-19-21-22-20-15;3-2(4,5)1(6)7/h1-2,5-7,23H,3-4,8,16H2,(H2,17,26,27)(H,19,20,21,22);(H,6,7)
InChIKeyBUGZRYOOGFYAAJ-UHFFFAOYSA-N
MW553.50 g/mol
LogP-2.62
Rot. Bonds7

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

2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (PubChem CID 135150290) has the molecular formula C17H18F3N7O7S2 and a molecular weight of 553.50 g/mol. Its IUPAC name is 2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
PubChem CID135150290
Molecular FormulaC17H18F3N7O7S2
Molecular Weight553.50 g/mol
Exact Mass553.07
IUPAC Name2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
SMILESNS(=O)(=O)c1c(S(=O)(=O)CC[NH3+])ccc(-c2cncc(CO)c2)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H17N7O5S2.C2HF3O2/c16-3-4-28(24,25)12-2-1-11(10-5-9(8-23)6-18-7-10)13(14(12)29(17,26)27)15-19-21-22-20-15;3-2(4,5)1(6)7/h1-2,5-7,23H,3-4,8,16H2,(H2,17,26,27)(H,19,20,21,22);(H,6,7)
InChIKeyBUGZRYOOGFYAAJ-UHFFFAOYSA-N
XLogP-2.62
TPSA249.65 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 5-2.62
H-Bond Donors ≤ 54
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-(2-methylindazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150236
2-[4-isoquinolin-4-yl-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium
CID 145214815
3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171923345
5-[4-(hydroxymethyl)phenyl]-4-(2H-tetrazol-5-yl)pyridine-3-sulfonamide
CID 118257448
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-(2-aminoethyl)-5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]pyridine-3-carboxamide
CID 135149712
6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 135149713
6-(2-aminoethylsulfonyl)-3-(2-oxo-1H-pyrimidin-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149948
2-amino-N-[3-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 135150032
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (CID 135150290) is 2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate is NS(=O)(=O)c1c(S(=O)(=O)CC[NH3+])ccc(-c2cncc(CO)c2)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The InChIKey is BUGZRYOOGFYAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O5S2.C2HF3O2/c16-3-4-28(24,25)12-2-1-11(10-5-9(8-23)6-18-7-10)13(14(12)29(17,26)27)15-19-21-22-20-15;3-2(4,5)1(6)7/h1-2,5-7,23H,3-4,8,16H2,(H2,17,26,27)(H,19,20,21,22);(H,6,7).
What are the key properties of 2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate has a molecular weight of 553.50 g/mol, XLogP of -2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 135150290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).