N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide

C21H27N3O3S — CID 111804994

IUPACN'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(OCC/N=C(\Nc2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-28(25,26)20-12-10-19(11-13-20)27-17-14-22-21(24-15-6-3-7-16-24)23-18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H,22,23)
InChIKeyKOWOXADZQGABLZ-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.42
Rot. Bonds6

About N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide

N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide (PubChem CID 111804994) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide
PubChem CID111804994
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(OCC/N=C(\Nc2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-28(25,26)20-12-10-19(11-13-20)27-17-14-22-21(24-15-6-3-7-16-24)23-18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H,22,23)
InChIKeyKOWOXADZQGABLZ-UHFFFAOYSA-N
XLogP3.42
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 120762537
N'-[2-(benzenesulfonyl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 119119073
N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000489
N'-[[4-(methylsulfamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboximidamide
CID 111046434
N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111062413
1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
N'-[3-(2-hydroxyethoxy)propyl]-N-phenylpiperidine-1-carboximidamide
CID 110018572
propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate
CID 111037118
N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000412
N'-[3-(cyclopropylmethoxy)propyl]-N-phenylpiperidine-1-carboximidamide
CID 111035250
N'-(2-ethyl-2-hydroxybutyl)-N-phenylpiperidine-1-carboximidamide
CID 111089079
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 111057213

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide (CID 111804994) is N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide is CS(=O)(=O)c1ccc(OCC/N=C(\Nc2ccccc2)N2CCCCC2)cc1.
What is the InChIKey of N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide?
The InChIKey is KOWOXADZQGABLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-28(25,26)20-12-10-19(11-13-20)27-17-14-22-21(24-15-6-3-7-16-24)23-18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H,22,23).
What are the key properties of N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide?
N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide has a molecular weight of 401.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide is sourced from PubChem (CID 111804994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).