2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid

C13H12N2O4S — CID 81444437

IUPAC2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)Cc1ncccn1
InChIInChI=1S/C13H12N2O4S/c1-9-10(13(16)17)4-2-5-11(9)20(18,19)8-12-14-6-3-7-15-12/h2-7H,8H2,1H3,(H,16,17)
InChIKeyVTVDLZTVJWCISA-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.46
Rot. Bonds4

About 2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid

2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid (PubChem CID 81444437) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
PubChem CID81444437
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)Cc1ncccn1
InChIInChI=1S/C13H12N2O4S/c1-9-10(13(16)17)4-2-5-11(9)20(18,19)8-12-14-6-3-7-15-12/h2-7H,8H2,1H3,(H,16,17)
InChIKeyVTVDLZTVJWCISA-UHFFFAOYSA-N
XLogP1.46
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid (CID 81444437) is 2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)Cc1ncccn1.
What is the InChIKey of 2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
The InChIKey is VTVDLZTVJWCISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-9-10(13(16)17)4-2-5-11(9)20(18,19)8-12-14-6-3-7-15-12/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid?
2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid has a molecular weight of 292.32 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pyrimidin-2-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 81444437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).