[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

C22H23F2NO6S — CID 41093873

IUPAC[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C22H23F2NO6S/c1-14(21(26)16-3-8-19(23)20(24)13-16)31-22(27)15-9-11-25(12-10-15)32(28,29)18-6-4-17(30-2)5-7-18/h3-8,13-15H,9-12H2,1-2H3/t14-/m1/s1
InChIKeyWFYZXFWZJNDGPN-CQSZACIVSA-N
MW467.49 g/mol
LogP3.19
Rot. Bonds7

About [(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 41093873) has the molecular formula C22H23F2NO6S and a molecular weight of 467.49 g/mol. Its IUPAC name is [(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID41093873
Molecular FormulaC22H23F2NO6S
Molecular Weight467.49 g/mol
Exact Mass467.12
IUPAC Name[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C22H23F2NO6S/c1-14(21(26)16-3-8-19(23)20(24)13-16)31-22(27)15-9-11-25(12-10-15)32(28,29)18-6-4-17(30-2)5-7-18/h3-8,13-15H,9-12H2,1-2H3/t14-/m1/s1
InChIKeyWFYZXFWZJNDGPN-CQSZACIVSA-N
XLogP3.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 41093873) is [(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)c3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of [(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is WFYZXFWZJNDGPN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23F2NO6S/c1-14(21(26)16-3-8-19(23)20(24)13-16)31-22(27)15-9-11-25(12-10-15)32(28,29)18-6-4-17(30-2)5-7-18/h3-8,13-15H,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 41093873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).