[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

C23H24F2N2O5S — CID 27799156

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(O[C@H](C(=O)NC1CC1)c1ccccc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C23H24F2N2O5S/c24-17-6-9-19(25)20(14-17)33(30,31)27-12-10-16(11-13-27)23(29)32-21(15-4-2-1-3-5-15)22(28)26-18-7-8-18/h1-6,9,14,16,18,21H,7-8,10-13H2,(H,26,28)/t21-/m0/s1
InChIKeyFXVQXFIIUQETCE-NRFANRHFSA-N
MW478.52 g/mol
LogP2.93
Rot. Bonds7

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 27799156) has the molecular formula C23H24F2N2O5S and a molecular weight of 478.52 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID27799156
Molecular FormulaC23H24F2N2O5S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(O[C@H](C(=O)NC1CC1)c1ccccc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C23H24F2N2O5S/c24-17-6-9-19(25)20(14-17)33(30,31)27-12-10-16(11-13-27)23(29)32-21(15-4-2-1-3-5-15)22(28)26-18-7-8-18/h1-6,9,14,16,18,21H,7-8,10-13H2,(H,26,28)/t21-/m0/s1
InChIKeyFXVQXFIIUQETCE-NRFANRHFSA-N
XLogP2.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

1-(2,5-difluorophenyl)sulfonyl-N-[(4-fluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 55583452
1-(2,5-difluorophenyl)sulfonyl-N-(2,2-diphenylethyl)piperidine-4-carboxamide
CID 27770594
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394696
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 16588764
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 46697181
1-(2,5-difluorophenyl)sulfonyl-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride
CID 119454029
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 9036697
1-(2,5-difluorophenyl)sulfonyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 55960697
1-(2,5-difluorophenyl)sulfonyl-N-[(1-phenylcyclobutyl)methyl]piperidine-4-carboxamide
CID 24614549
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460078

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 27799156) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(O[C@H](C(=O)NC1CC1)c1ccccc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FXVQXFIIUQETCE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24F2N2O5S/c24-17-6-9-19(25)20(14-17)33(30,31)27-12-10-16(11-13-27)23(29)32-21(15-4-2-1-3-5-15)22(28)26-18-7-8-18/h1-6,9,14,16,18,21H,7-8,10-13H2,(H,26,28)/t21-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 27799156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).