N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide

C21H28N4O2S — CID 110960093

IUPACN-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28N4O2S/c1-22-21(23-12-17-28(26,27)20-10-6-3-7-11-20)25-15-13-24(14-16-25)18-19-8-4-2-5-9-19/h2-11H,12-18H2,1H3,(H,22,23)
InChIKeyCSQCBPALNJBIIJ-UHFFFAOYSA-N
MW400.55 g/mol
LogP1.85
Rot. Bonds6

About N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide

N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide (PubChem CID 110960093) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide
PubChem CID110960093
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28N4O2S/c1-22-21(23-12-17-28(26,27)20-10-6-3-7-11-20)25-15-13-24(14-16-25)18-19-8-4-2-5-9-19/h2-11H,12-18H2,1H3,(H,22,23)
InChIKeyCSQCBPALNJBIIJ-UHFFFAOYSA-N
XLogP1.85
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 51.85
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'}

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Related Compounds

N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961518
N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149105
N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959708
N-[2-(benzenesulfonyl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154439
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
4-benzyl-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 110959721
N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110959732
4-benzyl-N-(2-ethoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110960562
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 110960066
4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 110959943
N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167110

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide (CID 110960093) is N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCCS(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide?
The InChIKey is CSQCBPALNJBIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-22-21(23-12-17-28(26,27)20-10-6-3-7-11-20)25-15-13-24(14-16-25)18-19-8-4-2-5-9-19/h2-11H,12-18H2,1H3,(H,22,23).
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide?
N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide has a molecular weight of 400.55 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 110960093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).