[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

C21H21ClF2N2O5S — CID 55394696

IUPAC[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF2N2O5S/c1-13(20(27)25-17-5-2-15(22)3-6-17)31-21(28)14-8-10-26(11-9-14)32(29,30)19-12-16(23)4-7-18(19)24/h2-7,12-14H,8-11H2,1H3,(H,25,27)
InChIKeyCRSWRSSNQXKSFE-UHFFFAOYSA-N
MW486.92 g/mol
LogP3.59
Rot. Bonds6

About [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55394696) has the molecular formula C21H21ClF2N2O5S and a molecular weight of 486.92 g/mol. Its IUPAC name is [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55394696
Molecular FormulaC21H21ClF2N2O5S
Molecular Weight486.92 g/mol
Exact Mass486.08
IUPAC Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF2N2O5S/c1-13(20(27)25-17-5-2-15(22)3-6-17)31-21(28)14-8-10-26(11-9-14)32(29,30)19-12-16(23)4-7-18(19)24/h2-7,12-14H,8-11H2,1H3,(H,25,27)
InChIKeyCRSWRSSNQXKSFE-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

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 26009451
(1-anilino-1-oxopropan-2-yl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42902203
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24818350
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
1-(2,5-difluorophenyl)sulfonyl-N-[4-(methylcarbamoylamino)phenyl]piperidine-4-carboxamide
CID 55521485
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27799156
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717348
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 55422458
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 46629345

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 55394696) is [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is CRSWRSSNQXKSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O5S/c1-13(20(27)25-17-5-2-15(22)3-6-17)31-21(28)14-8-10-26(11-9-14)32(29,30)19-12-16(23)4-7-18(19)24/h2-7,12-14H,8-11H2,1H3,(H,25,27).
What are the key properties of [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-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-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55394696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).