[2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

C23H26F2N2O5S — CID 46822557

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C23H26F2N2O5S/c1-14-6-8-27(9-7-14)33(30,31)21-11-17(10-15(2)16(21)3)23(29)32-13-22(28)26-20-5-4-18(24)12-19(20)25/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,28)
InChIKeyMFOUZVFNCSVPKY-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.80
Rot. Bonds6

About [2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 46822557) has the molecular formula C23H26F2N2O5S and a molecular weight of 480.53 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID46822557
Molecular FormulaC23H26F2N2O5S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C23H26F2N2O5S/c1-14-6-8-27(9-7-14)33(30,31)21-11-17(10-15(2)16(21)3)23(29)32-13-22(28)26-20-5-4-18(24)12-19(20)25/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,28)
InChIKeyMFOUZVFNCSVPKY-UHFFFAOYSA-N
XLogP3.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577417
[2-(2-methylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822544
[2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822521
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46609115
(2-amino-2-oxoethyl) 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577234
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513870
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822567
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577632
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23877745
N-(2,4-difluorophenyl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propanamide
CID 46345113
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553575

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 46822557) is [2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is MFOUZVFNCSVPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O5S/c1-14-6-8-27(9-7-14)33(30,31)21-11-17(10-15(2)16(21)3)23(29)32-13-22(28)26-20-5-4-18(24)12-19(20)25/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,28).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 480.53 g/mol, XLogP of 3.80, 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] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 46822557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).