[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C20H19ClF2N2O5S — CID 16533453

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccc(F)cc1F
InChIInChI=1S/C20H19ClF2N2O5S/c21-16-6-5-14(31(28,29)25-8-2-1-3-9-25)11-15(16)20(27)30-12-19(26)24-18-7-4-13(22)10-17(18)23/h4-7,10-11H,1-3,8-9,12H2,(H,24,26)
InChIKeyUQXAROIXSQHFHI-UHFFFAOYSA-N
MW472.90 g/mol
LogP3.59
Rot. Bonds6

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 16533453) has the molecular formula C20H19ClF2N2O5S and a molecular weight of 472.90 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID16533453
Molecular FormulaC20H19ClF2N2O5S
Molecular Weight472.90 g/mol
Exact Mass472.07
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccc(F)cc1F
InChIInChI=1S/C20H19ClF2N2O5S/c21-16-6-5-14(31(28,29)25-8-2-1-3-9-25)11-15(16)20(27)30-12-19(26)24-18-7-4-13(22)10-17(18)23/h4-7,10-11H,1-3,8-9,12H2,(H,24,26)
InChIKeyUQXAROIXSQHFHI-UHFFFAOYSA-N
XLogP3.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513870
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553858
N-(2,4-difluorophenyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 45375671
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 2642596
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599269
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4854301
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2652504
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 16533453) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is UQXAROIXSQHFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O5S/c21-16-6-5-14(31(28,29)25-8-2-1-3-9-25)11-15(16)20(27)30-12-19(26)24-18-7-4-13(22)10-17(18)23/h4-7,10-11H,1-3,8-9,12H2,(H,24,26).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 472.90 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 [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16533453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).