[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

C20H19F3N2O5S — CID 23877745

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)Nc1cc(F)ccc1F
InChIInChI=1S/C20H19F3N2O5S/c21-14-5-7-15(22)17(11-14)24-19(26)12-30-20(27)13-4-6-16(23)18(10-13)31(28,29)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9,12H2,(H,24,26)
InChIKeyOKCGHGCPSIVFOU-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.07
Rot. Bonds6

About [2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 23877745) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID23877745
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)Nc1cc(F)ccc1F
InChIInChI=1S/C20H19F3N2O5S/c21-14-5-7-15(22)17(11-14)24-19(26)12-30-20(27)13-4-6-16(23)18(10-13)31(28,29)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9,12H2,(H,24,26)
InChIKeyOKCGHGCPSIVFOU-UHFFFAOYSA-N
XLogP3.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509137
[2-(2-bromoanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 42967046
[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 2419203
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513870
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179
[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509340
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528973
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 27010595
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553575
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42969806
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313620
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529092

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (CID 23877745) is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is OKCGHGCPSIVFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c21-14-5-7-15(22)17(11-14)24-19(26)12-30-20(27)13-4-6-16(23)18(10-13)31(28,29)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9,12H2,(H,24,26).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 456.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 23877745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).