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

C18H19F3N8O7S2 — CID 135150146

IUPAC2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
SMILESCNC(=O)c1ccc(-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/C16H18N8O5S2.C2HF3O2/c1-19-16(25)11-4-2-9(8-20-11)10-3-5-12(30(26,27)7-6-17)14(31(18,28)29)13(10)15-21-23-24-22-15;3-2(4,5)1(6)7/h2-5,8H,6-7,17H2,1H3,(H,19,25)(H2,18,28,29)(H,21,22,23,24);(H,6,7)
InChIKeyYWSZBFGKBDQYCB-UHFFFAOYSA-N
MW580.53 g/mol
LogP-2.75
Rot. Bonds7

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

2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (PubChem CID 135150146) has the molecular formula C18H19F3N8O7S2 and a molecular weight of 580.53 g/mol. Its IUPAC name is 2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
PubChem CID135150146
Molecular FormulaC18H19F3N8O7S2
Molecular Weight580.53 g/mol
Exact Mass580.08
IUPAC Name2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
SMILESCNC(=O)c1ccc(-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/C16H18N8O5S2.C2HF3O2/c1-19-16(25)11-4-2-9(8-20-11)10-3-5-12(30(26,27)7-6-17)14(31(18,28)29)13(10)15-21-23-24-22-15;3-2(4,5)1(6)7/h2-5,8H,6-7,17H2,1H3,(H,19,25)(H2,18,28,29)(H,21,22,23,24);(H,6,7)
InChIKeyYWSZBFGKBDQYCB-UHFFFAOYSA-N
XLogP-2.75
TPSA258.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (CID 135150146) is 2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate is CNC(=O)c1ccc(-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-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
The InChIKey is YWSZBFGKBDQYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O5S2.C2HF3O2/c1-19-16(25)11-4-2-9(8-20-11)10-3-5-12(30(26,27)7-6-17)14(31(18,28)29)13(10)15-21-23-24-22-15;3-2(4,5)1(6)7/h2-5,8H,6-7,17H2,1H3,(H,19,25)(H2,18,28,29)(H,21,22,23,24);(H,6,7).
What are the key properties of 2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?
2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate has a molecular weight of 580.53 g/mol, XLogP of -2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(methylcarbamoyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 135150146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).