(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

C19H20FNO4S — CID 26097310

IUPAC(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FNO4S/c1-14-6-8-16(9-7-14)25-19(22)15-10-12-21(13-11-15)26(23,24)18-5-3-2-4-17(18)20/h2-9,15H,10-13H2,1H3
InChIKeyIFBLDUZWWQMAGQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.14
Rot. Bonds4

About (4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 26097310) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is (4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID26097310
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FNO4S/c1-14-6-8-16(9-7-14)25-19(22)15-10-12-21(13-11-15)26(23,24)18-5-3-2-4-17(18)20/h2-9,15H,10-13H2,1H3
InChIKeyIFBLDUZWWQMAGQ-UHFFFAOYSA-N
XLogP3.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26361230
(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 2522750
phenyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2668352
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484
1-(2-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 26577975
[4-[(2-fluorophenyl)sulfonyl-methylamino]phenyl] cyclopropanecarboxylate
CID 26208288
(3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2683402
pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 86827180
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
1-(2-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119501151
[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98331250
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420117

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 26097310) is (4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of (4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is IFBLDUZWWQMAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-14-6-8-16(9-7-14)25-19(22)15-10-12-21(13-11-15)26(23,24)18-5-3-2-4-17(18)20/h2-9,15H,10-13H2,1H3.
What are the key properties of (4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 26097310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).