[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

C18H22F2N2O5S — CID 46624752

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H22F2N2O5S/c1-3-8-21-17(23)12(2)27-18(24)13-6-9-22(10-7-13)28(25,26)14-4-5-15(19)16(20)11-14/h3-5,11-13H,1,6-10H2,2H3,(H,21,23)
InChIKeyPFGNJWNXKWHTKM-UHFFFAOYSA-N
MW416.45 g/mol
LogP1.60
Rot. Bonds7

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 46624752) has the molecular formula C18H22F2N2O5S and a molecular weight of 416.45 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID46624752
Molecular FormulaC18H22F2N2O5S
Molecular Weight416.45 g/mol
Exact Mass416.12
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H22F2N2O5S/c1-3-8-21-17(23)12(2)27-18(24)13-6-9-22(10-7-13)28(25,26)14-4-5-15(19)16(20)11-14/h3-5,11-13H,1,6-10H2,2H3,(H,21,23)
InChIKeyPFGNJWNXKWHTKM-UHFFFAOYSA-N
XLogP1.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940241
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46624751
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793342
1-(3,4-difluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 51159101
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46622745
1-(3,4-difluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26253343
1-(4-propan-2-ylphenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 40628999
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylacetamide
CID 4828148
[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41093873
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46622331

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 46624752) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is C=CCNC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is PFGNJWNXKWHTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O5S/c1-3-8-21-17(23)12(2)27-18(24)13-6-9-22(10-7-13)28(25,26)14-4-5-15(19)16(20)11-14/h3-5,11-13H,1,6-10H2,2H3,(H,21,23).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46624752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).