4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine

C20H22FNO4S — CID 46086764

IUPAC4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22FNO4S/c21-17-4-6-18(7-5-17)27(23,24)22-11-9-15(10-12-22)1-2-16-3-8-19-20(13-16)26-14-25-19/h3-8,13,15H,1-2,9-12,14H2
InChIKeyRNSYTRAZEDPFFD-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.59
Rot. Bonds5

About 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine

4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine (PubChem CID 46086764) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine
PubChem CID46086764
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22FNO4S/c21-17-4-6-18(7-5-17)27(23,24)22-11-9-15(10-12-22)1-2-16-3-8-19-20(13-16)26-14-25-19/h3-8,13,15H,1-2,9-12,14H2
InChIKeyRNSYTRAZEDPFFD-UHFFFAOYSA-N
XLogP3.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
4-[4-[2-(1,3-benzodioxol-5-yl)ethyl]phenyl]sulfonylmorpholine
CID 162418217
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945
3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 42030306
4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
CID 652940
6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 36562634
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
(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
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1442166

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine (CID 46086764) is 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine is O=S(=O)(c1ccc(F)cc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine?
The InChIKey is RNSYTRAZEDPFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c21-17-4-6-18(7-5-17)27(23,24)22-11-9-15(10-12-22)1-2-16-3-8-19-20(13-16)26-14-25-19/h3-8,13,15H,1-2,9-12,14H2.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine?
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine has a molecular weight of 391.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 46086764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).