[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

C22H24ClFN2O6S — CID 46659170

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H24ClFN2O6S/c1-14-10-19(20(31-2)11-18(14)23)25-21(27)13-32-22(28)15-4-3-9-26(12-15)33(29,30)17-7-5-16(24)6-8-17/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3,(H,25,27)
InChIKeyVYCZWLUKTRDNAB-UHFFFAOYSA-N
MW498.96 g/mol
LogP3.38
Rot. Bonds7

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 46659170) has the molecular formula C22H24ClFN2O6S and a molecular weight of 498.96 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID46659170
Molecular FormulaC22H24ClFN2O6S
Molecular Weight498.96 g/mol
Exact Mass498.10
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H24ClFN2O6S/c1-14-10-19(20(31-2)11-18(14)23)25-21(27)13-32-22(28)15-4-3-9-26(12-15)33(29,30)17-7-5-16(24)6-8-17/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3,(H,25,27)
InChIKeyVYCZWLUKTRDNAB-UHFFFAOYSA-N
XLogP3.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 53.38
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
[2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 55427836
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609342
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30558416
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427808
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156324
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427695
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 1456855
N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 3746097
(3S)-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100671069
[2-(carbamoylamino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 46659229

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 46659170) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is VYCZWLUKTRDNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O6S/c1-14-10-19(20(31-2)11-18(14)23)25-21(27)13-32-22(28)15-4-3-9-26(12-15)33(29,30)17-7-5-16(24)6-8-17/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3,(H,25,27).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 498.96 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46659170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).