[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate

C20H20N2O4S — CID 23499279

IUPAC[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate
SMILESCN1CCC(C(=O)c2cccc(OS(=O)(=O)c3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C20H20N2O4S/c1-22-11-9-16(10-12-22)20(23)17-3-2-4-18(13-17)26-27(24,25)19-7-5-15(14-21)6-8-19/h2-8,13,16H,9-12H2,1H3
InChIKeyJZDRPCNTNVUAOK-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.85
Rot. Bonds5

About [3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate

[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate (PubChem CID 23499279) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate.

Molecular Properties

Compound Name[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate
PubChem CID23499279
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate
SMILESCN1CCC(C(=O)c2cccc(OS(=O)(=O)c3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C20H20N2O4S/c1-22-11-9-16(10-12-22)20(23)17-3-2-4-18(13-17)26-27(24,25)19-7-5-15(14-21)6-8-19/h2-8,13,16H,9-12H2,1H3
InChIKeyJZDRPCNTNVUAOK-UHFFFAOYSA-N
XLogP2.85
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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] 2,3,5-trifluorobenzenesulfonate;hydrobromide
CID 23499453
1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57019930
[3-(1-prop-1-enylpiperidine-4-carbonyl)phenyl] 3,5-difluorobenzenesulfonate
CID 57007622
[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate
CID 7201143
[3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate
CID 57119563
N-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 69354989
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile
CID 90058455
(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526965
(4-cyanophenyl) 4-ethynylbenzenesulfonate
CID 154972106
(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24525642

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate?
The IUPAC name of [3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate (CID 23499279) is [3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate.
What is the SMILES notation for [3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate?
The canonical SMILES for [3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate is CN1CCC(C(=O)c2cccc(OS(=O)(=O)c3ccc(C#N)cc3)c2)CC1.
What is the InChIKey of [3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate?
The InChIKey is JZDRPCNTNVUAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-22-11-9-16(10-12-22)20(23)17-3-2-4-18(13-17)26-27(24,25)19-7-5-15(14-21)6-8-19/h2-8,13,16H,9-12H2,1H3.
What are the key properties of [3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate?
[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate has a molecular weight of 384.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate is sourced from PubChem (CID 23499279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).