[3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide

C19H19BrF3NO4S — CID 23499453

IUPAC[3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide
SMILESBr.CN1CCC(C(=O)c2cccc(OS(=O)(=O)c3cc(F)cc(F)c3F)c2)CC1
InChIInChI=1S/C19H18F3NO4S.BrH/c1-23-7-5-12(6-8-23)19(24)13-3-2-4-15(9-13)27-28(25,26)17-11-14(20)10-16(21)18(17)22;/h2-4,9-12H,5-8H2,1H3;1H
InChIKeySLBWAJFNRAGIOK-UHFFFAOYSA-N
MW494.33 g/mol
LogP3.97
Rot. Bonds5

About [3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide

[3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide (PubChem CID 23499453) has the molecular formula C19H19BrF3NO4S and a molecular weight of 494.33 g/mol. Its IUPAC name is [3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide.

Molecular Properties

Compound Name[3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide
PubChem CID23499453
Molecular FormulaC19H19BrF3NO4S
Molecular Weight494.33 g/mol
Exact Mass493.02
IUPAC Name[3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide
SMILESBr.CN1CCC(C(=O)c2cccc(OS(=O)(=O)c3cc(F)cc(F)c3F)c2)CC1
InChIInChI=1S/C19H18F3NO4S.BrH/c1-23-7-5-12(6-8-23)19(24)13-3-2-4-15(9-13)27-28(25,26)17-11-14(20)10-16(21)18(17)22;/h2-4,9-12H,5-8H2,1H3;1H
InChIKeySLBWAJFNRAGIOK-UHFFFAOYSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
CID 23499287
[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate
CID 23499279
[3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate
CID 57007622
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate
CID 87797044
[3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 23499246
[3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate
CID 57119563
methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate
CID 29346545
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea
CID 87796707
N-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 69354989
(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821065
(2S)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide;(2R)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide
CID 160998989
1-methyl-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 86759511

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide?
The IUPAC name of [3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide (CID 23499453) is [3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide.
What is the SMILES notation for [3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide?
The canonical SMILES for [3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide is Br.CN1CCC(C(=O)c2cccc(OS(=O)(=O)c3cc(F)cc(F)c3F)c2)CC1.
What is the InChIKey of [3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide?
The InChIKey is SLBWAJFNRAGIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S.BrH/c1-23-7-5-12(6-8-23)19(24)13-3-2-4-15(9-13)27-28(25,26)17-11-14(20)10-16(21)18(17)22;/h2-4,9-12H,5-8H2,1H3;1H.
What are the key properties of [3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide?
[3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide has a molecular weight of 494.33 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide is sourced from PubChem (CID 23499453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).