methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate

C16H17NO6S — CID 148788780

IUPACmethyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CS(=O)(=O)c2cc(OC)ccc2OC)c1
InChIInChI=1S/C16H17NO6S/c1-21-13-4-5-14(22-2)15(7-13)24(19,20)10-11-6-12(9-17-8-11)16(18)23-3/h4-9H,10H2,1-3H3
InChIKeyOLSYZMBAJKVFBW-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.86
Rot. Bonds6

About methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate

methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate (PubChem CID 148788780) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate
PubChem CID148788780
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Namemethyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CS(=O)(=O)c2cc(OC)ccc2OC)c1
InChIInChI=1S/C16H17NO6S/c1-21-13-4-5-14(22-2)15(7-13)24(19,20)10-11-6-12(9-17-8-11)16(18)23-3/h4-9H,10H2,1-3H3
InChIKeyOLSYZMBAJKVFBW-UHFFFAOYSA-N
XLogP1.86
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CID 158000615
2-[5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-3-pyridinyl]pyrimidine
CID 149046563
cyclohexyl 5-[(5-chloro-2-methoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate
CID 149427386
5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-N-methylpyridin-2-amine
CID 161183408
3-[[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylmethyl]-5-pyridin-2-ylpyridine
CID 157422960
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate
CID 158216007
[3-[(2,5-dimethoxyphenyl)sulfonylmethyl]quinolin-6-yl]methyl methanesulfonate
CID 157350617
5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide
CID 148661619
methyl 5-(2-hydroxyethyl)pyridine-3-carboxylate
CID 55266237
methyl 4-[(2,5-dimethoxyphenyl)sulfamoylmethyl]benzoate
CID 28632724
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate (CID 148788780) is methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate is COC(=O)c1cncc(CS(=O)(=O)c2cc(OC)ccc2OC)c1.
What is the InChIKey of methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate?
The InChIKey is OLSYZMBAJKVFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-21-13-4-5-14(22-2)15(7-13)24(19,20)10-11-6-12(9-17-8-11)16(18)23-3/h4-9H,10H2,1-3H3.
What are the key properties of methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate?
methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate is sourced from PubChem (CID 148788780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).