N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide

C23H32N4O3S — CID 109426900

IUPACN-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-3-24-23(25-15-16-26-31(28,29)22-11-9-19(2)10-12-22)27-17-13-21(14-18-27)30-20-7-5-4-6-8-20/h4-12,21,26H,3,13-18H2,1-2H3,(H,24,25)
InChIKeyBZIQMHJMRVCGIC-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.78
Rot. Bonds8

About N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide

N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109426900) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID109426900
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC NameN-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-3-24-23(25-15-16-26-31(28,29)22-11-9-19(2)10-12-22)27-17-13-21(14-18-27)30-20-7-5-4-6-8-20/h4-12,21,26H,3,13-18H2,1-2H3,(H,24,25)
InChIKeyBZIQMHJMRVCGIC-UHFFFAOYSA-N
XLogP2.78
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.78
H-Bond Donors ≤ 52
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-ethyl-N'-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427830
N-ethyl-4-methyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111210564
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428216
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide
CID 111185108
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426149
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109428176
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109427883
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426164
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426117
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 109427882

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide (CID 109426900) is N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide is CCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is BZIQMHJMRVCGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-3-24-23(25-15-16-26-31(28,29)22-11-9-19(2)10-12-22)27-17-13-21(14-18-27)30-20-7-5-4-6-8-20/h4-12,21,26H,3,13-18H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide?
N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 444.60 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109426900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).