4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol

C18H18FNO5S — CID 652940

IUPAC4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(O)(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H18FNO5S/c19-14-2-4-15(5-3-14)26(22,23)20-9-7-18(21,8-10-20)13-1-6-16-17(11-13)25-12-24-16/h1-6,11,21H,7-10,12H2
InChIKeyCJNYSNNQEYIOAH-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.23
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol

4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol (PubChem CID 652940) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
PubChem CID652940
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(O)(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H18FNO5S/c19-14-2-4-15(5-3-14)26(22,23)20-9-7-18(21,8-10-20)13-1-6-16-17(11-13)25-12-24-16/h1-6,11,21H,7-10,12H2
InChIKeyCJNYSNNQEYIOAH-UHFFFAOYSA-N
XLogP2.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine
CID 46086764
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
4-(3,4-dichlorophenyl)-1-[4-[4-[4-(3,4-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenoxy]phenyl]sulfonylpiperidin-4-ol
CID 59651084
(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145418
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 4991432
4-(1,3-benzodioxol-5-ylsulfonyl)-2-(4-fluorophenyl)morpholine
CID 110326793
1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 43013495
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945
1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine
CID 113076985
(5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione
CID 2525067
3-(1,3-benzodioxol-5-yl)oxetan-3-ol
CID 75406892

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol (CID 652940) is 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol is O=S(=O)(c1ccc(F)cc1)N1CCC(O)(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol?
The InChIKey is CJNYSNNQEYIOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c19-14-2-4-15(5-3-14)26(22,23)20-9-7-18(21,8-10-20)13-1-6-16-17(11-13)25-12-24-16/h1-6,11,21H,7-10,12H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol?
4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol has a molecular weight of 379.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol is sourced from PubChem (CID 652940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).