[3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate

C23H27NO4S — CID 57119563

IUPAC[3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate
SMILESCC=CCN1CCC(C(=O)c2cccc(OS(=O)(=O)c3cccc(C)c3)c2)CC1
InChIInChI=1S/C23H27NO4S/c1-3-4-13-24-14-11-19(12-15-24)23(25)20-8-6-9-21(17-20)28-29(26,27)22-10-5-7-18(2)16-22/h3-10,16-17,19H,11-15H2,1-2H3
InChIKeyDPCKIKRDFUYDHI-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.23
Rot. Bonds7

About [3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate

[3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate (PubChem CID 57119563) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is [3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate
PubChem CID57119563
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name[3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate
SMILESCC=CCN1CCC(C(=O)c2cccc(OS(=O)(=O)c3cccc(C)c3)c2)CC1
InChIInChI=1S/C23H27NO4S/c1-3-4-13-24-14-11-19(12-15-24)23(25)20-8-6-9-21(17-20)28-29(26,27)22-10-5-7-18(2)16-22/h3-10,16-17,19H,11-15H2,1-2H3
InChIKeyDPCKIKRDFUYDHI-UHFFFAOYSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate
CID 57007622
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate
CID 23499279
[3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide
CID 23499453
[3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 23499246
[1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone
CID 21048775
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
CID 23499287
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 55913562
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303

Frequently Asked Questions

What is the IUPAC name of [3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate?
The IUPAC name of [3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate (CID 57119563) is [3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate.
What is the SMILES notation for [3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate?
The canonical SMILES for [3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate is CC=CCN1CCC(C(=O)c2cccc(OS(=O)(=O)c3cccc(C)c3)c2)CC1.
What is the InChIKey of [3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate?
The InChIKey is DPCKIKRDFUYDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-3-4-13-24-14-11-19(12-15-24)23(25)20-8-6-9-21(17-20)28-29(26,27)22-10-5-7-18(2)16-22/h3-10,16-17,19H,11-15H2,1-2H3.
What are the key properties of [3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate?
[3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate has a molecular weight of 413.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate is sourced from PubChem (CID 57119563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).