[3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate

C21H21F2NO4S — CID 57007622

IUPAC[3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate
SMILESCC=CN1CCC(C(=O)c2cccc(OS(=O)(=O)c3cc(F)cc(F)c3)c2)CC1
InChIInChI=1S/C21H21F2NO4S/c1-2-8-24-9-6-15(7-10-24)21(25)16-4-3-5-19(11-16)28-29(26,27)20-13-17(22)12-18(23)14-20/h2-5,8,11-15H,6-7,9-10H2,1H3
InChIKeyPXFXPNMEJAWXDJ-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.16
Rot. Bonds6

About [3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate

[3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate (PubChem CID 57007622) has the molecular formula C21H21F2NO4S and a molecular weight of 421.47 g/mol. Its IUPAC name is [3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate.

Molecular Properties

Compound Name[3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate
PubChem CID57007622
Molecular FormulaC21H21F2NO4S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name[3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate
SMILESCC=CN1CCC(C(=O)c2cccc(OS(=O)(=O)c3cc(F)cc(F)c3)c2)CC1
InChIInChI=1S/C21H21F2NO4S/c1-2-8-24-9-6-15(7-10-24)21(25)16-4-3-5-19(11-16)28-29(26,27)20-13-17(22)12-18(23)14-20/h2-5,8,11-15H,6-7,9-10H2,1H3
InChIKeyPXFXPNMEJAWXDJ-UHFFFAOYSA-N
XLogP4.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate
CID 57119563
[3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 23499246
[3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide
CID 23499453
[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate
CID 23499279
[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
CID 23499287
[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
CID 31391254
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
N-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 69354989
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate
CID 87797044
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617

Frequently Asked Questions

What is the IUPAC name of [3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate?
The IUPAC name of [3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate (CID 57007622) is [3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate.
What is the SMILES notation for [3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate?
The canonical SMILES for [3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate is CC=CN1CCC(C(=O)c2cccc(OS(=O)(=O)c3cc(F)cc(F)c3)c2)CC1.
What is the InChIKey of [3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate?
The InChIKey is PXFXPNMEJAWXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4S/c1-2-8-24-9-6-15(7-10-24)21(25)16-4-3-5-19(11-16)28-29(26,27)20-13-17(22)12-18(23)14-20/h2-5,8,11-15H,6-7,9-10H2,1H3.
What are the key properties of [3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate?
[3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate has a molecular weight of 421.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate is sourced from PubChem (CID 57007622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).