[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

C21H28F2N2O5S — CID 46793341

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1
InChIInChI=1S/C21H28F2N2O5S/c1-14-9-15(2)12-24(11-14)20(26)13-30-21(27)16-5-7-25(8-6-16)31(28,29)17-3-4-18(22)19(23)10-17/h3-4,10,14-16H,5-9,11-13H2,1-2H3
InChIKeyPTYXPOQAPDKZIV-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.41
Rot. Bonds5

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 46793341) has the molecular formula C21H28F2N2O5S and a molecular weight of 458.53 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID46793341
Molecular FormulaC21H28F2N2O5S
Molecular Weight458.53 g/mol
Exact Mass458.17
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1
InChIInChI=1S/C21H28F2N2O5S/c1-14-9-15(2)12-24(11-14)20(26)13-30-21(27)16-5-7-25(8-6-16)31(28,29)17-3-4-18(22)19(23)10-17/h3-4,10,14-16H,5-9,11-13H2,1-2H3
InChIKeyPTYXPOQAPDKZIV-UHFFFAOYSA-N
XLogP2.41
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 22830586
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 31657307
(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42988284
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635159
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] oxane-4-carboxylate
CID 55375062
methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 82845277
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793360
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
1-(3,4-difluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26253343

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 46793341) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is CC1CC(C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is PTYXPOQAPDKZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O5S/c1-14-9-15(2)12-24(11-14)20(26)13-30-21(27)16-5-7-25(8-6-16)31(28,29)17-3-4-18(22)19(23)10-17/h3-4,10,14-16H,5-9,11-13H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 458.53 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46793341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).