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

C21H28N4O2S — CID 111062413

IUPACN'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide
SMILESO=S(=O)(CC/N=C(/Nc1ccccc1)N1CCCCC1)NCc1ccccc1
InChIInChI=1S/C21H28N4O2S/c26-28(27,23-18-19-10-4-1-5-11-19)17-14-22-21(25-15-8-3-9-16-25)24-20-12-6-2-7-13-20/h1-2,4-7,10-13,23H,3,8-9,14-18H2,(H,22,24)
InChIKeyRDRVWELSYCSQCN-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.06
Rot. Bonds7

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

N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide (PubChem CID 111062413) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide
PubChem CID111062413
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide
SMILESO=S(=O)(CC/N=C(/Nc1ccccc1)N1CCCCC1)NCc1ccccc1
InChIInChI=1S/C21H28N4O2S/c26-28(27,23-18-19-10-4-1-5-11-19)17-14-22-21(25-15-8-3-9-16-25)24-20-12-6-2-7-13-20/h1-2,4-7,10-13,23H,3,8-9,14-18H2,(H,22,24)
InChIKeyRDRVWELSYCSQCN-UHFFFAOYSA-N
XLogP3.06
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(benzylsulfamoyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955715
N'-[2-(benzenesulfonyl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 119119073
N'-benzyl-N-phenylpyrrolidine-1-carboximidamide
CID 12889972
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205568
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442287
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 111057213
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167881
N-phenyl-N'-(4-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111059786
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426149
N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 119147661
N'-[[4-(methylsulfamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboximidamide
CID 111046434
N'-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111806060

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide (CID 111062413) is N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide is O=S(=O)(CC/N=C(/Nc1ccccc1)N1CCCCC1)NCc1ccccc1.
What is the InChIKey of N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide?
The InChIKey is RDRVWELSYCSQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c26-28(27,23-18-19-10-4-1-5-11-19)17-14-22-21(25-15-8-3-9-16-25)24-20-12-6-2-7-13-20/h1-2,4-7,10-13,23H,3,8-9,14-18H2,(H,22,24).
What are the key properties of N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide?
N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide has a molecular weight of 400.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide is sourced from PubChem (CID 111062413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).