N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide

C20H25N3O4S — CID 86663677

IUPACN'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C(N)=NO)CC3)cc2)cc1
InChIInChI=1S/C20H25N3O4S/c1-28(25,26)19-8-4-17(5-9-19)16-2-6-18(7-3-16)27-14-15-10-12-23(13-11-15)20(21)22-24/h2-9,15,24H,10-14H2,1H3,(H2,21,22)
InChIKeyXYHNGWHOQQUKKR-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.55
Rot. Bonds5

About N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide

N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide (PubChem CID 86663677) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide
PubChem CID86663677
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C(N)=NO)CC3)cc2)cc1
InChIInChI=1S/C20H25N3O4S/c1-28(25,26)19-8-4-17(5-9-19)16-2-6-18(7-3-16)27-14-15-10-12-23(13-11-15)20(21)22-24/h2-9,15,24H,10-14H2,1H3,(H2,21,22)
InChIKeyXYHNGWHOQQUKKR-UHFFFAOYSA-N
XLogP2.55
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide
CID 87100228
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile
CID 86638736
[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 90017093
1-[[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 90018618
2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 59177746
4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 87480296
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 25100924
1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
CID 66673492
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
[2-(methylamino)-2-oxoethyl] 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59814811

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide?
The IUPAC name of N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide (CID 86663677) is N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C(N)=NO)CC3)cc2)cc1.
What is the InChIKey of N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide?
The InChIKey is XYHNGWHOQQUKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-28(25,26)19-8-4-17(5-9-19)16-2-6-18(7-3-16)27-14-15-10-12-23(13-11-15)20(21)22-24/h2-9,15,24H,10-14H2,1H3,(H2,21,22).
What are the key properties of N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide?
N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide has a molecular weight of 403.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 86663677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).