5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole

C21H24O4S — CID 10270631

IUPAC5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2CC2CCCCC2)OCO3)cc1
InChIInChI=1S/C21H24O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h7-10,12-13,15H,2-6,11,14H2,1H3
InChIKeyOZOQVVJTLCNVSB-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.61
Rot. Bonds4

About 5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole

5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (PubChem CID 10270631) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
PubChem CID10270631
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2CC2CCCCC2)OCO3)cc1
InChIInChI=1S/C21H24O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h7-10,12-13,15H,2-6,11,14H2,1H3
InChIKeyOZOQVVJTLCNVSB-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol
CID 11269651
5-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
CID 11315114
4-(cyclohexylmethyl)-N-methyl-3-pyridin-4-ylbenzenesulfonamide
CID 157246135
(4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone
CID 11338606
[3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
CID 10763628
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone
CID 158018907
(3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol
CID 10179894
5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole
CID 172909303
3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
CID 11439406
4-(cyclohexylmethyl)-N-methyl-3-pyridin-3-ylbenzenesulfonamide
CID 159194940
4-[6-(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23451148
1-(cyclopentylmethyl)-1-(4-methylsulfonylphenyl)urea
CID 67490157

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The IUPAC name of 5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (CID 10270631) is 5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is CS(=O)(=O)c1ccc(-c2cc3c(cc2CC2CCCCC2)OCO3)cc1.
What is the InChIKey of 5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The InChIKey is OZOQVVJTLCNVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h7-10,12-13,15H,2-6,11,14H2,1H3.
What are the key properties of 5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole has a molecular weight of 372.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is sourced from PubChem (CID 10270631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).