3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid

C15H15NO4S — CID 43323278

IUPAC3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Cc2cccnc2)c1C
InChIInChI=1S/C15H15NO4S/c1-10-6-13(15(17)18)7-14(11(10)2)21(19,20)9-12-4-3-5-16-8-12/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeySZLFZHKEONOUOL-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.37
Rot. Bonds4

About 3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid

3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid (PubChem CID 43323278) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
PubChem CID43323278
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Cc2cccnc2)c1C
InChIInChI=1S/C15H15NO4S/c1-10-6-13(15(17)18)7-14(11(10)2)21(19,20)9-12-4-3-5-16-8-12/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeySZLFZHKEONOUOL-UHFFFAOYSA-N
XLogP2.37
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
CID 60874395
3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 115979068
4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
CID 81191026
4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 115382135
N,3,4-trimethyl-N-(pyridin-3-ylmethyl)-5-sulfamoylbenzamide
CID 39791197
3-methyl-4-(2-pyridin-3-ylethylamino)benzoic acid
CID 55107885
3-[(4-methylphenyl)sulfonylmethyl]pyridine
CID 14062684
3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514460
4-(2-pyridin-3-ylethylsulfonyl)benzoic acid
CID 63262552
3-fluoro-4-methyl-5-(pyridin-3-ylsulfamoyl)benzoic acid
CID 43510389
4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
CID 2411456
1-(3,4-dimethylphenyl)-2-pyridin-3-ylethanone
CID 62548685

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid (CID 43323278) is 3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Cc2cccnc2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid?
The InChIKey is SZLFZHKEONOUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-10-6-13(15(17)18)7-14(11(10)2)21(19,20)9-12-4-3-5-16-8-12/h3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of 3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid?
3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).