3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine

C26H26FNO6S — CID 4318392

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3ccc(F)cc3)C(COc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C26H26FNO6S/c1-31-21-6-9-23(10-7-21)35(29,30)28-13-12-24(18-2-4-20(27)5-3-18)19(15-28)16-32-22-8-11-25-26(14-22)34-17-33-25/h2-11,14,19,24H,12-13,15-17H2,1H3
InChIKeyGWAKJIMOQARKCX-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.44
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine

3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine (PubChem CID 4318392) has the molecular formula C26H26FNO6S and a molecular weight of 499.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
PubChem CID4318392
Molecular FormulaC26H26FNO6S
Molecular Weight499.56 g/mol
Exact Mass499.15
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3ccc(F)cc3)C(COc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C26H26FNO6S/c1-31-21-6-9-23(10-7-21)35(29,30)28-13-12-24(18-2-4-20(27)5-3-18)19(15-28)16-32-22-8-11-25-26(14-22)34-17-33-25/h2-11,14,19,24H,12-13,15-17H2,1H3
InChIKeyGWAKJIMOQARKCX-UHFFFAOYSA-N
XLogP4.44
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-sulfonyl fluoride
CID 171360022
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine
CID 18635554
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
CID 7730005
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine
CID 112758502
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
CID 18635546
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
CID 67842086
3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 67853203
3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 56988243
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid
CID 160551476
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine
CID 124523934
1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride
CID 67639246
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine
CID 3721393

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine (CID 4318392) is 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine is COc1ccc(S(=O)(=O)N2CCC(c3ccc(F)cc3)C(COc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine?
The InChIKey is GWAKJIMOQARKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO6S/c1-31-21-6-9-23(10-7-21)35(29,30)28-13-12-24(18-2-4-20(27)5-3-18)19(15-28)16-32-22-8-11-25-26(14-22)34-17-33-25/h2-11,14,19,24H,12-13,15-17H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine?
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine has a molecular weight of 499.56 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine is sourced from PubChem (CID 4318392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).