4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide

C17H28IN5O3S — CID 110963164

IUPAC4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(S(N)(=O)=O)cc1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H27N5O3S.HI/c1-3-19-17(22-12-10-21(11-13-22)14(2)23)20-9-8-15-4-6-16(7-5-15)26(18,24)25;/h4-7H,3,8-13H2,1-2H3,(H,19,20)(H2,18,24,25);1H
InChIKeyVYCCLKOWAVCVIE-UHFFFAOYSA-N
MW509.41 g/mol
LogP0.62
Rot. Bonds5

About 4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110963164) has the molecular formula C17H28IN5O3S and a molecular weight of 509.41 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110963164
Molecular FormulaC17H28IN5O3S
Molecular Weight509.41 g/mol
Exact Mass509.10
IUPAC Name4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(S(N)(=O)=O)cc1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H27N5O3S.HI/c1-3-19-17(22-12-10-21(11-13-22)14(2)23)20-9-8-15-4-6-16(7-5-15)26(18,24)25;/h4-7H,3,8-13H2,1-2H3,(H,19,20)(H2,18,24,25);1H
InChIKeyVYCCLKOWAVCVIE-UHFFFAOYSA-N
XLogP0.62
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962972
4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962284
4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963182
4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 110963257
4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963202
N-[4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110955547
4-acetyl-N-ethyl-N'-[2-(4-phenylmethoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 110962871
N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377208
4-acetyl-N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962698
4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963572
N'-[2-(4-chlorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955953
N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739334

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 110963164) is 4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc(S(N)(=O)=O)cc1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VYCCLKOWAVCVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S.HI/c1-3-19-17(22-12-10-21(11-13-22)14(2)23)20-9-8-15-4-6-16(7-5-15)26(18,24)25;/h4-7H,3,8-13H2,1-2H3,(H,19,20)(H2,18,24,25);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.41 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).