2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid

C15H15NO4S — CID 174302871

IUPAC2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid
SMILESCc1c(C(=O)O)ccc(Cc2cccnc2)c1S(C)(=O)=O
InChIInChI=1S/C15H15NO4S/c1-10-13(15(17)18)6-5-12(14(10)21(2,19)20)8-11-4-3-7-16-9-11/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyBCCXYUYSARNFCC-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.08
Rot. Bonds4

About 2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid

2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid (PubChem CID 174302871) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid
PubChem CID174302871
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid
SMILESCc1c(C(=O)O)ccc(Cc2cccnc2)c1S(C)(=O)=O
InChIInChI=1S/C15H15NO4S/c1-10-13(15(17)18)6-5-12(14(10)21(2,19)20)8-11-4-3-7-16-9-11/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyBCCXYUYSARNFCC-UHFFFAOYSA-N
XLogP2.08
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(pyridin-3-ylmethyl)benzoic acid
CID 104736791
1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 166202894
lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035
2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
CID 43471408
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
CID 66868100
CID 66868100
2-pyridin-3-ylacetyl chloride
CID 14697475
3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323278
4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 115382135
4-propyl-2-(pyridin-3-ylmethyl)pyrimidine-5-carboxylic acid
CID 62551555
N-methyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 58150961

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid?
The IUPAC name of 2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid (CID 174302871) is 2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid?
The canonical SMILES for 2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid is Cc1c(C(=O)O)ccc(Cc2cccnc2)c1S(C)(=O)=O.
What is the InChIKey of 2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid?
The InChIKey is BCCXYUYSARNFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-10-13(15(17)18)6-5-12(14(10)21(2,19)20)8-11-4-3-7-16-9-11/h3-7,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid?
2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid has a molecular weight of 305.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid is sourced from PubChem (CID 174302871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).