5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine

C17H14F3N5O4S — CID 122694067

IUPAC5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine
SMILESCS(=O)(=O)c1cccc(-c2ccc(C3(C(F)(F)F)OCCO3)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C17H14F3N5O4S/c1-30(26,27)12-4-2-3-11(14(12)15-22-24-25-23-15)10-5-6-13(21-9-10)16(17(18,19)20)28-7-8-29-16/h2-6,9H,7-8H2,1H3,(H,22,23,24,25)
InChIKeyAQQCDLVRNJIAPB-UHFFFAOYSA-N
MW441.39 g/mol
LogP2.09
Rot. Bonds4

About 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine

5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine (PubChem CID 122694067) has the molecular formula C17H14F3N5O4S and a molecular weight of 441.39 g/mol. Its IUPAC name is 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine.

Molecular Properties

Compound Name5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine
PubChem CID122694067
Molecular FormulaC17H14F3N5O4S
Molecular Weight441.39 g/mol
Exact Mass441.07
IUPAC Name5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine
SMILESCS(=O)(=O)c1cccc(-c2ccc(C3(C(F)(F)F)OCCO3)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C17H14F3N5O4S/c1-30(26,27)12-4-2-3-11(14(12)15-22-24-25-23-15)10-5-6-13(21-9-10)16(17(18,19)20)28-7-8-29-16/h2-6,9H,7-8H2,1H3,(H,22,23,24,25)
InChIKeyAQQCDLVRNJIAPB-UHFFFAOYSA-N
XLogP2.09
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2H-tetrazol-5-yl)-3-{6-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-yl}benzenesulfonamide
CID 118266628
3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 123307783
2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide
CID 123519420
[5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate
CID 135150029
[5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate
CID 169743106
[5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methanol
CID 122694256

Frequently Asked Questions

What is the IUPAC name of 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine?
The IUPAC name of 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine (CID 122694067) is 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine.
What is the SMILES notation for 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine?
The canonical SMILES for 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine is CS(=O)(=O)c1cccc(-c2ccc(C3(C(F)(F)F)OCCO3)nc2)c1-c1nn[nH]n1.
What is the InChIKey of 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine?
The InChIKey is AQQCDLVRNJIAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4S/c1-30(26,27)12-4-2-3-11(14(12)15-22-24-25-23-15)10-5-6-13(21-9-10)16(17(18,19)20)28-7-8-29-16/h2-6,9H,7-8H2,1H3,(H,22,23,24,25).
What are the key properties of 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine?
5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine has a molecular weight of 441.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine is sourced from PubChem (CID 122694067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).