5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide

C15H11F3N6O3S — CID 122694363

IUPAC5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C(N)=O)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C15H11F3N6O3S/c1-28(26,27)12-9(15(16,17)18)4-3-8(11(12)14-21-23-24-22-14)7-2-5-10(13(19)25)20-6-7/h2-6H,1H3,(H2,19,25)(H,21,22,23,24)
InChIKeyNSNXJOKVTJRMIR-UHFFFAOYSA-N
MW412.35 g/mol
LogP1.45
Rot. Bonds4

About 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide

5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 122694363) has the molecular formula C15H11F3N6O3S and a molecular weight of 412.35 g/mol. Its IUPAC name is 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID122694363
Molecular FormulaC15H11F3N6O3S
Molecular Weight412.35 g/mol
Exact Mass412.06
IUPAC Name5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C(N)=O)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C15H11F3N6O3S/c1-28(26,27)12-9(15(16,17)18)4-3-8(11(12)14-21-23-24-22-14)7-2-5-10(13(19)25)20-6-7/h2-6H,1H3,(H2,19,25)(H,21,22,23,24)
InChIKeyNSNXJOKVTJRMIR-UHFFFAOYSA-N
XLogP1.45
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl)picolinamide
CID 134823653
6-(3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl)isoquinoline-1-carboxamide
CID 118257067
US10227331, Example 139
CID 135150147
N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide
CID 18919971
N-(diaminomethylidene)-5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzamide
CID 18920047
5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 118266653
2-(aminomethyl)-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine
CID 122694414
2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine
CID 130230615
2-(aminomethyl)-5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-3-amine
CID 130230700
4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine
CID 130230710
2-[4-[6-(methylcarbamoyl)pyridin-3-yl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150146
5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171923611

Frequently Asked Questions

What is the IUPAC name of 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 122694363) is 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C(N)=O)nc2)c1-c1nn[nH]n1.
What is the InChIKey of 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is NSNXJOKVTJRMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O3S/c1-28(26,27)12-9(15(16,17)18)4-3-8(11(12)14-21-23-24-22-14)7-2-5-10(13(19)25)20-6-7/h2-6H,1H3,(H2,19,25)(H,21,22,23,24).
What are the key properties of 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 412.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 122694363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).