N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide

C20H27IN4O2S — CID 110961518

IUPACN-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-21-20(22-12-17-27(25,26)19-10-6-3-7-11-19)24-15-13-23(14-16-24)18-8-4-2-5-9-18;/h2-11H,12-17H2,1H3,(H,21,22);1H
InChIKeyWJFBNPNXRTUDQL-UHFFFAOYSA-N
MW514.43 g/mol
LogP2.48
Rot. Bonds5

About N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide

N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110961518) has the molecular formula C20H27IN4O2S and a molecular weight of 514.43 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110961518
Molecular FormulaC20H27IN4O2S
Molecular Weight514.43 g/mol
Exact Mass514.09
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-21-20(22-12-17-27(25,26)19-10-6-3-7-11-19)24-15-13-23(14-16-24)18-8-4-2-5-9-18;/h2-11H,12-17H2,1H3,(H,21,22);1H
InChIKeyWJFBNPNXRTUDQL-UHFFFAOYSA-N
XLogP2.48
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
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

N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149105
N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 111546909
N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide
CID 110960093
N-[2-(benzenesulfonyl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154439
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443268
N-(2-methoxyethyl)-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961380
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962140
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646
N'-methyl-4-phenyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111546845
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111733964
N,N-dimethyl-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961891
N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960955

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 110961518) is N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WJFBNPNXRTUDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.HI/c1-21-20(22-12-17-27(25,26)19-10-6-3-7-11-19)24-15-13-23(14-16-24)18-8-4-2-5-9-18;/h2-11H,12-17H2,1H3,(H,21,22);1H.
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 514.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110961518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).