methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate

C15H15NO4S — CID 66732080

IUPACmethyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C15H15NO4S/c1-20-15(17)12-7-8-16-13(10-12)9-11-3-5-14(6-4-11)21(2,18)19/h3-8,10H,9H2,1-2H3
InChIKeyVWXNISGLWXQMEK-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.86
Rot. Bonds4

About methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate

methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate (PubChem CID 66732080) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
PubChem CID66732080
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Namemethyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C15H15NO4S/c1-20-15(17)12-7-8-16-13(10-12)9-11-3-5-14(6-4-11)21(2,18)19/h3-8,10H,9H2,1-2H3
InChIKeyVWXNISGLWXQMEK-UHFFFAOYSA-N
XLogP1.86
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate
CID 66731958
methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
CID 86661353
methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate
CID 118212630
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate
CID 160814992
CID 174141612
CID 174141612
methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate
CID 145002059
2-[(dimethylcarbamoylamino)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide
CID 112522300
methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118665111
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate
CID 159589260
methyl 3-methylsulfonylbenzoate
CID 6432252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate (CID 66732080) is methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate?
The InChIKey is VWXNISGLWXQMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-20-15(17)12-7-8-16-13(10-12)9-11-3-5-14(6-4-11)21(2,18)19/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate?
methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 66732080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).