methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate

C21H19Cl2NO4S — CID 175104802

IUPACmethyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate
SMILESCOS(=O)(=O)Cc1cc(-c2cc(Cl)cc(Cl)c2)nc(OCc2ccccc2)c1C
InChIInChI=1S/C21H19Cl2NO4S/c1-14-17(13-29(25,26)27-2)10-20(16-8-18(22)11-19(23)9-16)24-21(14)28-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyFYWOAQJOFHCOFL-UHFFFAOYSA-N
MW452.36 g/mol
LogP5.42
Rot. Bonds7

About methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate

methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate (PubChem CID 175104802) has the molecular formula C21H19Cl2NO4S and a molecular weight of 452.36 g/mol. Its IUPAC name is methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate.

Molecular Properties

Compound Namemethyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate
PubChem CID175104802
Molecular FormulaC21H19Cl2NO4S
Molecular Weight452.36 g/mol
Exact Mass451.04
IUPAC Namemethyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate
SMILESCOS(=O)(=O)Cc1cc(-c2cc(Cl)cc(Cl)c2)nc(OCc2ccccc2)c1C
InChIInChI=1S/C21H19Cl2NO4S/c1-14-17(13-29(25,26)27-2)10-20(16-8-18(22)11-19(23)9-16)24-21(14)28-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyFYWOAQJOFHCOFL-UHFFFAOYSA-N
XLogP5.42
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-Chlorophenyl)-4-(2,4-dichlorophenyl)-2-ethoxypyridine-3-carbonitrile
CID 145971534
4-(4-Chloro-3-fluorophenyl)-2-ethoxy-6-(4-fluorophenyl)pyridine
CID 70964003
[2-[(2,6-Dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate
CID 134442559
[2-[(2,6-Dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfinate
CID 142327843
[6-(3,5-Dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methyl methanesulfonate
CID 146241602
[6-(3,5-Dichlorophenyl)-3-fluoro-2-phenylmethoxy-4-pyridinyl]methanol
CID 146243569
2-[(2,6-Dichlorophenyl)methoxy]-5-(4-fluorophenyl)sulfonyl-7,8-dihydroquinoline
CID 156809813
[4-Chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanesulfonamide
CID 159025937
4-Chloro-2-[4-(4-fluorophenoxy)phenyl]-6-(methylsulfonylmethyl)pyridine
CID 159283747
2-[(4-Chloro-2-fluorophenyl)methoxy]-6-(4-ethylphenyl)pyridine
CID 169563131
2-[(4-Chloro-2-fluorophenyl)methoxy]-6-[4-(2-methoxyethyl)cyclohexen-1-yl]pyridine
CID 169849732
6-(3,5-Dichlorophenyl)-3-fluoro-4-methyl-2-phenylmethoxypyridine
CID 173835963

Frequently Asked Questions

What is the IUPAC name of methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate?
The IUPAC name of methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate (CID 175104802) is methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate.
What is the SMILES notation for methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate?
The canonical SMILES for methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate is COS(=O)(=O)Cc1cc(-c2cc(Cl)cc(Cl)c2)nc(OCc2ccccc2)c1C.
What is the InChIKey of methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate?
The InChIKey is FYWOAQJOFHCOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4S/c1-14-17(13-29(25,26)27-2)10-20(16-8-18(22)11-19(23)9-16)24-21(14)28-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate?
methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate has a molecular weight of 452.36 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [6-(3,5-dichlorophenyl)-3-methyl-2-phenylmethoxy-4-pyridinyl]methanesulfonate is sourced from PubChem (CID 175104802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).