(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate

C18H18FNO4S — CID 78777102

IUPAC(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccccc1F)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18FNO4S/c19-16-8-4-5-9-17(16)24-18(21)14-10-12-20(13-11-14)25(22,23)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyJTUHYAFINONEKR-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.83
Rot. Bonds4

About (2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate

(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 78777102) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is (2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID78777102
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccccc1F)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18FNO4S/c19-16-8-4-5-9-17(16)24-18(21)14-10-12-20(13-11-14)25(22,23)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyJTUHYAFINONEKR-UHFFFAOYSA-N
XLogP2.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.83
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

(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 26187564
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764400
(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 4784120
(2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 16549767
(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 2522750
(4-benzoylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26361230
(2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 55340608
(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26097310
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of (2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 78777102) is (2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate is O=C(Oc1ccccc1F)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is JTUHYAFINONEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c19-16-8-4-5-9-17(16)24-18(21)14-10-12-20(13-11-14)25(22,23)15-6-2-1-3-7-15/h1-9,14H,10-13H2.
What are the key properties of (2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 78777102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).