N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide

C21H29N5O4S — CID 111167881

IUPACN'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H29N5O4S/c1-2-22-21(23-10-16-31(28,29)24-17-18-7-4-3-5-8-18)26-13-11-25(12-14-26)20(27)19-9-6-15-30-19/h3-9,15,24H,2,10-14,16-17H2,1H3,(H,22,23)
InChIKeyZZYSTOAFSKFVEM-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.12
Rot. Bonds8

About N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide

N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111167881) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111167881
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H29N5O4S/c1-2-22-21(23-10-16-31(28,29)24-17-18-7-4-3-5-8-18)26-13-11-25(12-14-26)20(27)19-9-6-15-30-19/h3-9,15,24H,2,10-14,16-17H2,1H3,(H,22,23)
InChIKeyZZYSTOAFSKFVEM-UHFFFAOYSA-N
XLogP1.12
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.12
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'}

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Related Compounds

N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166415
N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111166443
N'-[2-(benzylsulfamoyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955715
N-ethyl-4-(furan-2-carbonyl)-N'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205568
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111167330
N'-(2-cyclohexylethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167054
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426149
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N-ethyl-4-(furan-2-carbonyl)-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111166993

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide (CID 111167881) is N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is ZZYSTOAFSKFVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-2-22-21(23-10-16-31(28,29)24-17-18-7-4-3-5-8-18)26-13-11-25(12-14-26)20(27)19-9-6-15-30-19/h3-9,15,24H,2,10-14,16-17H2,1H3,(H,22,23).
What are the key properties of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 447.56 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111167881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).