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

C22H25FN2O5S — CID 46659401

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCN(C(=O)COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C22H25FN2O5S/c1-2-25(19-8-4-3-5-9-19)21(26)16-30-22(27)17-7-6-14-24(15-17)31(28,29)20-12-10-18(23)11-13-20/h3-5,8-13,17H,2,6-7,14-16H2,1H3
InChIKeyBTJNRTWBTLQAOT-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.82
Rot. Bonds7

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

[2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 46659401) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID46659401
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCN(C(=O)COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C22H25FN2O5S/c1-2-25(19-8-4-3-5-9-19)21(26)16-30-22(27)17-7-6-14-24(15-17)31(28,29)20-12-10-18(23)11-13-20/h3-5,8-13,17H,2,6-7,14-16H2,1H3
InChIKeyBTJNRTWBTLQAOT-UHFFFAOYSA-N
XLogP2.82
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-(4-fluorophenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 18089319
1-(4-bromophenyl)sulfonyl-N-ethyl-N-phenylpiperidine-3-carboxamide
CID 42933337
(3S)-1-(4-bromophenyl)sulfonyl-N-ethyl-N-phenylpiperidine-3-carboxamide
CID 25496863
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659331
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427695
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 46659401) is [2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is CCN(C(=O)COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is BTJNRTWBTLQAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-2-25(19-8-4-3-5-9-19)21(26)16-30-22(27)17-7-6-14-24(15-17)31(28,29)20-12-10-18(23)11-13-20/h3-5,8-13,17H,2,6-7,14-16H2,1H3.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
[2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46659401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).