4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid

C14H11N5O4S — CID 122694156

IUPAC4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid
SMILESCS(=O)(=O)c1nccc(-c2ccc(C(=O)O)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C14H11N5O4S/c1-24(22,23)13-11(12-16-18-19-17-12)10(6-7-15-13)8-2-4-9(5-3-8)14(20)21/h2-7H,1H3,(H,20,21)(H,16,17,18,19)
InChIKeyLIVVHMJXABUPLT-UHFFFAOYSA-N
MW345.34 g/mol
LogP1.03
Rot. Bonds4

About 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid

4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid (PubChem CID 122694156) has the molecular formula C14H11N5O4S and a molecular weight of 345.34 g/mol. Its IUPAC name is 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid
PubChem CID122694156
Molecular FormulaC14H11N5O4S
Molecular Weight345.34 g/mol
Exact Mass345.05
IUPAC Name4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid
SMILESCS(=O)(=O)c1nccc(-c2ccc(C(=O)O)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C14H11N5O4S/c1-24(22,23)13-11(12-16-18-19-17-12)10(6-7-15-13)8-2-4-9(5-3-8)14(20)21/h2-7H,1H3,(H,20,21)(H,16,17,18,19)
InChIKeyLIVVHMJXABUPLT-UHFFFAOYSA-N
XLogP1.03
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 118257356
Methyl 4-(2-sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzoate
CID 118257202
4-(2-Sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzamide and 4-(2-Sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzoic acid
CID 134823555
4-(6-Ethanesulfonyl-pyridin-3-yl)-2-fluoro-benzoic acid
CID 57980115
3-(5-methylsulfonyl-2-pyridinyl)-5-(2H-tetrazol-5-yl)benzoic acid
CID 68730250
4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 69769860
4-[2-sulfamoyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid
CID 118257163
(2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118505973
methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate
CID 122694144
4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzamide
CID 122694146
[4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methanol
CID 122694154
3-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzamide
CID 122694189

Frequently Asked Questions

What is the IUPAC name of 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid (CID 122694156) is 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid is CS(=O)(=O)c1nccc(-c2ccc(C(=O)O)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid?
The InChIKey is LIVVHMJXABUPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S/c1-24(22,23)13-11(12-16-18-19-17-12)10(6-7-15-13)8-2-4-9(5-3-8)14(20)21/h2-7H,1H3,(H,20,21)(H,16,17,18,19).
What are the key properties of 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid?
4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid has a molecular weight of 345.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid is sourced from PubChem (CID 122694156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).