N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide

C21H30IN5O4S — CID 111167330

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H29N5O4S.HI/c1-3-22-21(23-10-11-24-31(28,29)18-8-6-17(2)7-9-18)26-14-12-25(13-15-26)20(27)19-5-4-16-30-19;/h4-9,16,24H,3,10-15H2,1-2H3,(H,22,23);1H
InChIKeyUGIHHFNECVTBNM-UHFFFAOYSA-N
MW575.47 g/mol
LogP1.91
Rot. Bonds7

About N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111167330) has the molecular formula C21H30IN5O4S and a molecular weight of 575.47 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111167330
Molecular FormulaC21H30IN5O4S
Molecular Weight575.47 g/mol
Exact Mass575.11
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H29N5O4S.HI/c1-3-22-21(23-10-11-24-31(28,29)18-8-6-17(2)7-9-18)26-14-12-25(13-15-26)20(27)19-5-4-16-30-19;/h4-9,16,24H,3,10-15H2,1-2H3,(H,22,23);1H
InChIKeyUGIHHFNECVTBNM-UHFFFAOYSA-N
XLogP1.91
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.47
LogP ≤ 51.91
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111167330) is N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UGIHHFNECVTBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S.HI/c1-3-22-21(23-10-11-24-31(28,29)18-8-6-17(2)7-9-18)26-14-12-25(13-15-26)20(27)19-5-4-16-30-19;/h4-9,16,24H,3,10-15H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 575.47 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111167330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).