3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine

C20H17NO4S — CID 10292404

IUPAC3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cccnc2)OCO3)cc1
InChIInChI=1S/C20H17NO4S/c1-26(22,23)17-6-4-15(5-7-17)18-11-20-19(24-13-25-20)10-16(18)9-14-3-2-8-21-12-14/h2-8,10-12H,9,13H2,1H3
InChIKeyGDMJCMXVTCYKRJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.47
Rot. Bonds4

About 3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine

3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine (PubChem CID 10292404) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine
PubChem CID10292404
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cccnc2)OCO3)cc1
InChIInChI=1S/C20H17NO4S/c1-26(22,23)17-6-4-15(5-7-17)18-11-20-19(24-13-25-20)10-16(18)9-14-3-2-8-21-12-14/h2-8,10-12H,9,13H2,1H3
InChIKeyGDMJCMXVTCYKRJ-UHFFFAOYSA-N
XLogP3.47
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine?
The IUPAC name of 3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine (CID 10292404) is 3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine.
What is the SMILES notation for 3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine?
The canonical SMILES for 3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine is CS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cccnc2)OCO3)cc1.
What is the InChIKey of 3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine?
The InChIKey is GDMJCMXVTCYKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-26(22,23)17-6-4-15(5-7-17)18-11-20-19(24-13-25-20)10-16(18)9-14-3-2-8-21-12-14/h2-8,10-12H,9,13H2,1H3.
What are the key properties of 3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine?
3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine has a molecular weight of 367.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methyl]pyridine is sourced from PubChem (CID 10292404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).