5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one

C15H12N6O3S — CID 122694151

IUPAC5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESCS(=O)(=O)c1nccc(-c2ccc3c(c2)CNC3=O)c1-c1nn[nH]n1
InChIInChI=1S/C15H12N6O3S/c1-25(23,24)15-12(13-18-20-21-19-13)10(4-5-16-15)8-2-3-11-9(6-8)7-17-14(11)22/h2-6H,7H2,1H3,(H,17,22)(H,18,19,20,21)
InChIKeyROGKOAAUVSFCTI-UHFFFAOYSA-N
MW356.37 g/mol
LogP0.58
Rot. Bonds3

About 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one

5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one (PubChem CID 122694151) has the molecular formula C15H12N6O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one
PubChem CID122694151
Molecular FormulaC15H12N6O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESCS(=O)(=O)c1nccc(-c2ccc3c(c2)CNC3=O)c1-c1nn[nH]n1
InChIInChI=1S/C15H12N6O3S/c1-25(23,24)15-12(13-18-20-21-19-13)10(4-5-16-15)8-2-3-11-9(6-8)7-17-14(11)22/h2-6H,7H2,1H3,(H,17,22)(H,18,19,20,21)
InChIKeyROGKOAAUVSFCTI-UHFFFAOYSA-N
XLogP0.58
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-Sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzamide
CID 118256777
N-Cyclopropyl-4-(2-sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzamide
CID 118257239
4-(1-oxoisoindolin-5-yl)-3-(1H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 118265338
4-(2-oxo-1,3-dihydroindol-5-yl)-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 118266590
3-[2-sulfamoyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzamide
CID 118266593
4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzamide
CID 122694146
N-cyclopropyl-4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzamide
CID 122694157
4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-N-(oxan-4-yl)benzamide
CID 122694176
3-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzamide
CID 122694189
4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzamide
CID 140751892
1,1-dioxo-4-propan-2-yl-2-[pyridin-3-yl(2H-tetrazol-5-ylsulfanyl)methyl]-1,2-benzothiazol-3-one
CID 141577574
5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one
CID 144893569

Frequently Asked Questions

What is the IUPAC name of 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one (CID 122694151) is 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one is CS(=O)(=O)c1nccc(-c2ccc3c(c2)CNC3=O)c1-c1nn[nH]n1.
What is the InChIKey of 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?
The InChIKey is ROGKOAAUVSFCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3S/c1-25(23,24)15-12(13-18-20-21-19-13)10(4-5-16-15)8-2-3-11-9(6-8)7-17-14(11)22/h2-6H,7H2,1H3,(H,17,22)(H,18,19,20,21).
What are the key properties of 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?
5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one has a molecular weight of 356.37 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 122694151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).