methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate

C14H11Cl2NO5S — CID 158479593

IUPACmethyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(CS(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C14H11Cl2NO5S/c1-22-14(19)8-2-3-17-10(4-8)7-23(20,21)12-6-9(15)5-11(16)13(12)18/h2-6,18H,7H2,1H3
InChIKeyHHIZBUACKAHQNH-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.85
Rot. Bonds4

About methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate

methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate (PubChem CID 158479593) has the molecular formula C14H11Cl2NO5S and a molecular weight of 376.22 g/mol. Its IUPAC name is methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate
PubChem CID158479593
Molecular FormulaC14H11Cl2NO5S
Molecular Weight376.22 g/mol
Exact Mass374.97
IUPAC Namemethyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(CS(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C14H11Cl2NO5S/c1-22-14(19)8-2-3-17-10(4-8)7-23(20,21)12-6-9(15)5-11(16)13(12)18/h2-6,18H,7H2,1H3
InChIKeyHHIZBUACKAHQNH-UHFFFAOYSA-N
XLogP2.85
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 144656237
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methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
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methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
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CID 66731958
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate
CID 160814992
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate
CID 159589260
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,4-difluorophenyl)methyl]pyridine-4-carboxylate
CID 162229810
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,6-difluorophenyl)methyl]pyridine-4-carboxylate
CID 158047939
methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118665111

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate (CID 158479593) is methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate is COC(=O)c1ccnc(CS(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1.
What is the InChIKey of methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate?
The InChIKey is HHIZBUACKAHQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO5S/c1-22-14(19)8-2-3-17-10(4-8)7-23(20,21)12-6-9(15)5-11(16)13(12)18/h2-6,18H,7H2,1H3.
What are the key properties of methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate?
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate has a molecular weight of 376.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate is sourced from PubChem (CID 158479593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).