4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide

C18H24F2N4O5S — CID 87158947

IUPAC4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide
SMILESCS(=O)(=O)c1cc(F)c(O[C@H]2CCCN(C3CCN(/C(N)=N/O)CC3)C2=O)cc1F
InChIInChI=1S/C18H24F2N4O5S/c1-30(27,28)16-10-12(19)15(9-13(16)20)29-14-3-2-6-24(17(14)25)11-4-7-23(8-5-11)18(21)22-26/h9-11,14,26H,2-8H2,1H3,(H2,21,22)/t14-/m0/s1
InChIKeyMSFUEDCIZIHYKH-AWEZNQCLSA-N
MW446.48 g/mol
LogP0.91
Rot. Bonds4

About 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide

4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide (PubChem CID 87158947) has the molecular formula C18H24F2N4O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide.

Molecular Properties

Compound Name4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide
PubChem CID87158947
Molecular FormulaC18H24F2N4O5S
Molecular Weight446.48 g/mol
Exact Mass446.14
IUPAC Name4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide
SMILESCS(=O)(=O)c1cc(F)c(O[C@H]2CCCN(C3CCN(/C(N)=N/O)CC3)C2=O)cc1F
InChIInChI=1S/C18H24F2N4O5S/c1-30(27,28)16-10-12(19)15(9-13(16)20)29-14-3-2-6-24(17(14)25)11-4-7-23(8-5-11)18(21)22-26/h9-11,14,26H,2-8H2,1H3,(H2,21,22)/t14-/m0/s1
InChIKeyMSFUEDCIZIHYKH-AWEZNQCLSA-N
XLogP0.91
TPSA125.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]piperidine-1-carboxylate
CID 66803464
4-[3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carbonitrile
CID 86690189
(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one
CID 56942360
3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 90388868
4-[3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide
CID 123265312
tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 86688115
3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid
CID 67469694
3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one
CID 77169657
4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 141321067
(3S)-1-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylphenoxy)pyrrolidin-2-one
CID 90388990
(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride
CID 66800457
3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 90388879

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide?
The IUPAC name of 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide (CID 87158947) is 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide.
What is the SMILES notation for 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide?
The canonical SMILES for 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide is CS(=O)(=O)c1cc(F)c(O[C@H]2CCCN(C3CCN(/C(N)=N/O)CC3)C2=O)cc1F.
What is the InChIKey of 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide?
The InChIKey is MSFUEDCIZIHYKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24F2N4O5S/c1-30(27,28)16-10-12(19)15(9-13(16)20)29-14-3-2-6-24(17(14)25)11-4-7-23(8-5-11)18(21)22-26/h9-11,14,26H,2-8H2,1H3,(H2,21,22)/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide?
4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide has a molecular weight of 446.48 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide is sourced from PubChem (CID 87158947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).