[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

C21H23FN2O6S — CID 41049171

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H23FN2O6S/c1-29-18-5-7-19(8-6-18)31(27,28)24-11-9-15(10-12-24)21(26)30-14-20(25)23-17-4-2-3-16(22)13-17/h2-8,13,15H,9-12,14H2,1H3,(H,23,25)
InChIKeyVDPSLVPYLIOTKP-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.42
Rot. Bonds7

About [2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 41049171) has the molecular formula C21H23FN2O6S and a molecular weight of 450.49 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID41049171
Molecular FormulaC21H23FN2O6S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H23FN2O6S/c1-29-18-5-7-19(8-6-18)31(27,28)24-11-9-15(10-12-24)21(26)30-14-20(25)23-17-4-2-3-16(22)13-17/h2-8,13,15H,9-12,14H2,1H3,(H,23,25)
InChIKeyVDPSLVPYLIOTKP-UHFFFAOYSA-N
XLogP2.42
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150889
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049470
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 3569637
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427808
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16509091
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4802676
1-(4-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 1327450
[2-(2-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31154587
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 1243579

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 41049171) is [2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is COc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3cccc(F)c3)CC2)cc1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is VDPSLVPYLIOTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6S/c1-29-18-5-7-19(8-6-18)31(27,28)24-11-9-15(10-12-24)21(26)30-14-20(25)23-17-4-2-3-16(22)13-17/h2-8,13,15H,9-12,14H2,1H3,(H,23,25).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 41049171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).