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

C17H18F3N7O7S2 — CID 135150293

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

2-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (PubChem CID 135150293) has the molecular formula C17H18F3N7O7S2 and a molecular weight of 553.50 g/mol. Its IUPAC name is 2-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 135150293
• Molecular Formula: C17H18F3N7O7S2
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.07
• IUPAC Name: 2-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
• SMILES: NS(=O)(=O)c1c(S(=O)(=O)CC[NH3+])ccc(-c2ccc(CO)nc2)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C15H17N7O5S2.C2HF3O2/c16-5-6-28(24,25)12-4-3-11(9-1-2-10(8-23)18-7-9)13(14(12)29(17,26)27)15-19-21-22-20-15;3-2(4,5)1(6)7/h1-4,7,23H,5-6,8,16H2,(H2,17,26,27)(H,19,20,21,22);(H,6,7)
• InChIKey: YKWHFLJVTLDATB-UHFFFAOYSA-N
• XLogP: -2.62
• TPSA: 249.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of 2-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate (CID 135150293) is 2-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[4-[6-(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(-c2ccc(CO)nc2)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?

The InChIKey is YKWHFLJVTLDATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O5S2.C2HF3O2/c16-5-6-28(24,25)12-4-3-11(9-1-2-10(8-23)18-7-9)13(14(12)29(17,26)27)15-19-21-22-20-15;3-2(4,5)1(6)7/h1-4,7,23H,5-6,8,16H2,(H2,17,26,27)(H,19,20,21,22);(H,6,7).

What are the key properties of 2-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate?

2-[4-[6-(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-[6-(hydroxymethyl)-3-pyridinyl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 135150293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).