[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

C21H23FN2O5S2 — CID 55427808

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H23FN2O5S2/c1-30-18-6-2-5-17(12-18)23-20(25)14-29-21(26)15-4-3-11-24(13-15)31(27,28)19-9-7-16(22)8-10-19/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H,23,25)
InChIKeyFFWOWGBQLGUNRT-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.13
Rot. Bonds7

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 55427808) has the molecular formula C21H23FN2O5S2 and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID55427808
Molecular FormulaC21H23FN2O5S2
Molecular Weight466.56 g/mol
Exact Mass466.10
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H23FN2O5S2/c1-30-18-6-2-5-17(12-18)23-20(25)14-29-21(26)15-4-3-11-24(13-15)31(27,28)19-9-7-16(22)8-10-19/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H,23,25)
InChIKeyFFWOWGBQLGUNRT-UHFFFAOYSA-N
XLogP3.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659172
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 1243346
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659170
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150889
2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 42065287
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 18150594
(3S)-N-(3-methylsulfanylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258371
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049171
(3S)-N-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2235300
(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55414190
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
[2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659401

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 55427808) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is CSc1cccc(NC(=O)COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is FFWOWGBQLGUNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S2/c1-30-18-6-2-5-17(12-18)23-20(25)14-29-21(26)15-4-3-11-24(13-15)31(27,28)19-9-7-16(22)8-10-19/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H,23,25).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55427808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).