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

C16H27N5O4S — CID 111166415

IUPACN-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C16H27N5O4S/c1-3-17-16(18-7-8-19-26(23,24)4-2)21-11-9-20(10-12-21)15(22)14-6-5-13-25-14/h5-6,13,19H,3-4,7-12H2,1-2H3,(H,17,18)
InChIKeyNZQLAFXFNVFTRS-UHFFFAOYSA-N
MW385.49 g/mol
LogP-0.06
Rot. Bonds7

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

N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111166415) has the molecular formula C16H27N5O4S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111166415
Molecular FormulaC16H27N5O4S
Molecular Weight385.49 g/mol
Exact Mass385.18
IUPAC NameN-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C16H27N5O4S/c1-3-17-16(18-7-8-19-26(23,24)4-2)21-11-9-20(10-12-21)15(22)14-6-5-13-25-14/h5-6,13,19H,3-4,7-12H2,1-2H3,(H,17,18)
InChIKeyNZQLAFXFNVFTRS-UHFFFAOYSA-N
XLogP-0.06
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111167330
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167881
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
N-ethyl-4-(furan-2-carbonyl)-N'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
N-ethyl-4-(furan-2-carbonyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111167297
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
N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111166443
N-ethyl-4-(furan-2-carbonyl)-N'-(2-naphthalen-1-ylethyl)piperazine-1-carboximidamide
CID 111168209
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111169001

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide (CID 111166415) is N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CCNS(=O)(=O)CC)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is NZQLAFXFNVFTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4S/c1-3-17-16(18-7-8-19-26(23,24)4-2)21-11-9-20(10-12-21)15(22)14-6-5-13-25-14/h5-6,13,19H,3-4,7-12H2,1-2H3,(H,17,18).
What are the key properties of N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 385.49 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111166415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).