[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

C21H21ClF2N2O5S — CID 55511266

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCC(OC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H21ClF2N2O5S/c1-13(20(27)25-19-9-6-16(23)11-18(19)24)31-21(28)14-3-2-10-26(12-14)32(29,30)17-7-4-15(22)5-8-17/h4-9,11,13-14H,2-3,10,12H2,1H3,(H,25,27)
InChIKeyANKSSEBQEWVDLP-UHFFFAOYSA-N
MW486.92 g/mol
LogP3.59
Rot. Bonds6

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 55511266) has the molecular formula C21H21ClF2N2O5S and a molecular weight of 486.92 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID55511266
Molecular FormulaC21H21ClF2N2O5S
Molecular Weight486.92 g/mol
Exact Mass486.08
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCC(OC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H21ClF2N2O5S/c1-13(20(27)25-19-9-6-16(23)11-18(19)24)31-21(28)14-3-2-10-26(12-14)32(29,30)17-7-4-15(22)5-8-17/h4-9,11,13-14H,2-3,10,12H2,1H3,(H,25,27)
InChIKeyANKSSEBQEWVDLP-UHFFFAOYSA-N
XLogP3.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate with MolForge

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Related Compounds

(3R)-1-(4-chlorophenyl)sulfonyl-N-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 1283960
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 55419173
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 46629345
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
1-(4-chlorophenyl)sulfonyl-N-(3,5-difluorophenyl)piperidine-3-carboxamide
CID 24626184
(3S)-N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9272798
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427695
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394696
N-(2,5-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 4018187
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate
CID 51925164
(3R)-N-(4-bromo-2-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690844

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (CID 55511266) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is CC(OC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is ANKSSEBQEWVDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O5S/c1-13(20(27)25-19-9-6-16(23)11-18(19)24)31-21(28)14-3-2-10-26(12-14)32(29,30)17-7-4-15(22)5-8-17/h4-9,11,13-14H,2-3,10,12H2,1H3,(H,25,27).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 486.92 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55511266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).