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

C21H22ClFN2O5S — CID 46659172

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C21H22ClFN2O5S/c1-14-4-7-17(11-19(14)22)24-20(26)13-30-21(27)15-3-2-10-25(12-15)31(28,29)18-8-5-16(23)6-9-18/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,24,26)
InChIKeyKTVFLMWWZOBVLH-UHFFFAOYSA-N
MW468.93 g/mol
LogP3.37
Rot. Bonds6

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

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 46659172) has the molecular formula C21H22ClFN2O5S and a molecular weight of 468.93 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID46659172
Molecular FormulaC21H22ClFN2O5S
Molecular Weight468.93 g/mol
Exact Mass468.09
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C21H22ClFN2O5S/c1-14-4-7-17(11-19(14)22)24-20(26)13-30-21(27)15-3-2-10-25(12-15)31(28,29)18-8-5-16(23)6-9-18/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,24,26)
InChIKeyKTVFLMWWZOBVLH-UHFFFAOYSA-N
XLogP3.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659170
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427808
(3R)-N-(3,4-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26687837
methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 1190398
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427695
(3R)-N-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642191
[2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 55427836
(3S)-N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9272798
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150889
[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512228
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 46659172) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is KTVFLMWWZOBVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O5S/c1-14-4-7-17(11-19(14)22)24-20(26)13-30-21(27)15-3-2-10-25(12-15)31(28,29)18-8-5-16(23)6-9-18/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,24,26).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 468.93 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46659172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).