[(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate

C19H20FNO4S — CID 147588149

IUPAC[(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate
SMILESCS(=O)(=O)[C@H]1CCN(OC(=O)c2ccccc2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C19H20FNO4S/c1-26(23,24)17-11-12-21(25-19(22)15-5-3-2-4-6-15)18(13-17)14-7-9-16(20)10-8-14/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyFXTJEONXHQIFAE-ZWKOTPCHSA-N
MW377.44 g/mol
LogP3.15
Rot. Bonds4

About [(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate

[(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate (PubChem CID 147588149) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is [(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate
PubChem CID147588149
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name[(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate
SMILESCS(=O)(=O)[C@H]1CCN(OC(=O)c2ccccc2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C19H20FNO4S/c1-26(23,24)17-11-12-21(25-19(22)15-5-3-2-4-6-15)18(13-17)14-7-9-16(20)10-8-14/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyFXTJEONXHQIFAE-ZWKOTPCHSA-N
XLogP3.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135283968
benzyl 2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135352170
4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid
CID 163740867
benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite
CID 160616290
[3-(4-fluorophenoxy)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586932
[(2R)-2-(5-fluoro-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 169244423
[4-(benzylsulfamoyl)piperidin-1-yl] benzoate
CID 147007138
tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate
CID 87564416
[2-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 70754050
(2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155530464
1-[4-(4-fluorophenyl)sulfonyl-2-phenylpiperazin-1-yl]ethanone
CID 118727891
(4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate
CID 148675033

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate?
The IUPAC name of [(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate (CID 147588149) is [(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate.
What is the SMILES notation for [(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate?
The canonical SMILES for [(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate is CS(=O)(=O)[C@H]1CCN(OC(=O)c2ccccc2)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of [(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate?
The InChIKey is FXTJEONXHQIFAE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-26(23,24)17-11-12-21(25-19(22)15-5-3-2-4-6-15)18(13-17)14-7-9-16(20)10-8-14/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate?
[(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate is sourced from PubChem (CID 147588149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).