2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate

C17H15F3N8O6S2 — CID 135149695

IUPAC2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CC[NH3+])c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H14N8O4S2.C2HF3O2/c16-5-6-28(24,25)12-4-3-11(9-1-2-10(7-17)19-8-9)13(14(12)29(18,26)27)15-20-22-23-21-15;3-2(4,5)1(6)7/h1-4,8H,5-6,16H2,(H2,18,26,27)(H,20,21,22,23);(H,6,7)
InChIKeyXQNZECBRCRMAPN-UHFFFAOYSA-N
MW548.49 g/mol
LogP-2.24
Rot. Bonds6

About 2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate

2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (PubChem CID 135149695) has the molecular formula C17H15F3N8O6S2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
PubChem CID135149695
Molecular FormulaC17H15F3N8O6S2
Molecular Weight548.49 g/mol
Exact Mass548.05
IUPAC Name2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CC[NH3+])c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H14N8O4S2.C2HF3O2/c16-5-6-28(24,25)12-4-3-11(9-1-2-10(7-17)19-8-9)13(14(12)29(18,26)27)15-20-22-23-21-15;3-2(4,5)1(6)7/h1-4,8H,5-6,16H2,(H2,18,26,27)(H,20,21,22,23);(H,6,7)
InChIKeyXQNZECBRCRMAPN-UHFFFAOYSA-N
XLogP-2.24
TPSA253.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 5-2.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (CID 135149695) is 2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate is N#Cc1ccc(-c2ccc(S(=O)(=O)CC[NH3+])c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The InChIKey is XQNZECBRCRMAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O4S2.C2HF3O2/c16-5-6-28(24,25)12-4-3-11(9-1-2-10(7-17)19-8-9)13(14(12)29(18,26)27)15-20-22-23-21-15;3-2(4,5)1(6)7/h1-4,8H,5-6,16H2,(H2,18,26,27)(H,20,21,22,23);(H,6,7).
What are the key properties of 2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate has a molecular weight of 548.49 g/mol, XLogP of -2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-cyano-3-pyridinyl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 135149695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).