N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide

C23H33IN4O2S — CID 110959708

IUPACN'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H32N4O2S.HI/c1-2-24-23(25-14-9-19-30(28,29)22-12-7-4-8-13-22)27-17-15-26(16-18-27)20-21-10-5-3-6-11-21;/h3-8,10-13H,2,9,14-20H2,1H3,(H,24,25);1H
InChIKeyPRRAIFRFYAYFHG-UHFFFAOYSA-N
MW556.51 g/mol
LogP3.25
Rot. Bonds8

About N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide

N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110959708) has the molecular formula C23H33IN4O2S and a molecular weight of 556.51 g/mol. Its IUPAC name is N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110959708
Molecular FormulaC23H33IN4O2S
Molecular Weight556.51 g/mol
Exact Mass556.14
IUPAC NameN'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H32N4O2S.HI/c1-2-24-23(25-14-9-19-30(28,29)22-12-7-4-8-13-22)27-17-15-26(16-18-27)20-21-10-5-3-6-11-21;/h3-8,10-13H,2,9,14-20H2,1H3,(H,24,25);1H
InChIKeyPRRAIFRFYAYFHG-UHFFFAOYSA-N
XLogP3.25
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N-ethyl-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110960578
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210234
4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
CID 110960554
N'-[2-(benzenesulfonyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956071
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110959850
4-benzyl-N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 110959693
N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide
CID 110960093
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290229
N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956201
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300769
N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956186

Frequently Asked Questions

What is the IUPAC name of N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110959708) is N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is PRRAIFRFYAYFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S.HI/c1-2-24-23(25-14-9-19-30(28,29)22-12-7-4-8-13-22)27-17-15-26(16-18-27)20-21-10-5-3-6-11-21;/h3-8,10-13H,2,9,14-20H2,1H3,(H,24,25);1H.
What are the key properties of N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide?
N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 556.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110959708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).