[5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate

C18H16F3N7O6S2 — CID 135150029

IUPAC[5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2ccc(COC(=O)C(F)(F)F)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H16F3N7O6S2/c19-18(20,21)17(29)34-8-10-2-1-9(5-24-10)12-3-4-13(35(30,31)11-6-23-7-11)15(36(22,32)33)14(12)16-25-27-28-26-16/h1-5,11,23H,6-8H2,(H2,22,32,33)(H,25,26,27,28)
InChIKeyGZMNSLAQLRAZCK-UHFFFAOYSA-N
MW547.50 g/mol
LogP-0.07
Rot. Bonds7

About [5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate

[5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate (PubChem CID 135150029) has the molecular formula C18H16F3N7O6S2 and a molecular weight of 547.50 g/mol. Its IUPAC name is [5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate
PubChem CID135150029
Molecular FormulaC18H16F3N7O6S2
Molecular Weight547.50 g/mol
Exact Mass547.06
IUPAC Name[5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2ccc(COC(=O)C(F)(F)F)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H16F3N7O6S2/c19-18(20,21)17(29)34-8-10-2-1-9(5-24-10)12-3-4-13(35(30,31)11-6-23-7-11)15(36(22,32)33)14(12)16-25-27-28-26-16/h1-5,11,23H,6-8H2,(H2,22,32,33)(H,25,26,27,28)
InChIKeyGZMNSLAQLRAZCK-UHFFFAOYSA-N
XLogP-0.07
TPSA199.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate (CID 135150029) is [5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate is NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2ccc(COC(=O)C(F)(F)F)nc2)c1-c1nn[nH]n1.
What is the InChIKey of [5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is GZMNSLAQLRAZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O6S2/c19-18(20,21)17(29)34-8-10-2-1-9(5-24-10)12-3-4-13(35(30,31)11-6-23-7-11)15(36(22,32)33)14(12)16-25-27-28-26-16/h1-5,11,23H,6-8H2,(H2,22,32,33)(H,25,26,27,28).
What are the key properties of [5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate?
[5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 547.50 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 135150029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).