[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

C22H24F2N2O6S — CID 55394560

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1C
InChIInChI=1S/C22H24F2N2O6S/c1-12-20(14(3)27)13(2)25-21(12)18(28)11-32-22(29)15-6-8-26(9-7-15)33(30,31)19-10-16(23)4-5-17(19)24/h4-5,10,15,25H,6-9,11H2,1-3H3
InChIKeyAFLRCUNYUJANNK-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.94
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55394560) has the molecular formula C22H24F2N2O6S and a molecular weight of 482.51 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55394560
Molecular FormulaC22H24F2N2O6S
Molecular Weight482.51 g/mol
Exact Mass482.13
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1C
InChIInChI=1S/C22H24F2N2O6S/c1-12-20(14(3)27)13(2)25-21(12)18(28)11-32-22(29)15-6-8-26(9-7-15)33(30,31)19-10-16(23)4-5-17(19)24/h4-5,10,15,25H,6-9,11H2,1-3H3
InChIKeyAFLRCUNYUJANNK-UHFFFAOYSA-N
XLogP2.94
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
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[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27793157
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822599
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460150
(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075196
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394636
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2699796
(6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 34160582
(6-methoxynaphthalen-2-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55554776
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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 55394560) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is AFLRCUNYUJANNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O6S/c1-12-20(14(3)27)13(2)25-21(12)18(28)11-32-22(29)15-6-8-26(9-7-15)33(30,31)19-10-16(23)4-5-17(19)24/h4-5,10,15,25H,6-9,11H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 482.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55394560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).