N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C20H26FIN4O2S — CID 111149105

IUPACN-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C20H25FN4O2S.HI/c1-22-20(23-11-16-28(26,27)17-7-3-2-4-8-17)25-14-12-24(13-15-25)19-10-6-5-9-18(19)21;/h2-10H,11-16H2,1H3,(H,22,23);1H
InChIKeyODUGCHVNYDGWHV-UHFFFAOYSA-N
MW532.42 g/mol
LogP2.62
Rot. Bonds5

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

N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111149105) has the molecular formula C20H26FIN4O2S and a molecular weight of 532.42 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111149105
Molecular FormulaC20H26FIN4O2S
Molecular Weight532.42 g/mol
Exact Mass532.08
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C20H25FN4O2S.HI/c1-22-20(23-11-16-28(26,27)17-7-3-2-4-8-17)25-14-12-24(13-15-25)19-10-6-5-9-18(19)21;/h2-10H,11-16H2,1H3,(H,22,23);1H
InChIKeyODUGCHVNYDGWHV-UHFFFAOYSA-N
XLogP2.62
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 52.62
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]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961518
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-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148849
tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111149232
3-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N,N-dimethylpropanamide
CID 111148259
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443268
4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide
CID 111148893
4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111177333
4-(2-fluorophenyl)-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111148895
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111733964
N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111148906

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111149105) is N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is ODUGCHVNYDGWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S.HI/c1-22-20(23-11-16-28(26,27)17-7-3-2-4-8-17)25-14-12-24(13-15-25)19-10-6-5-9-18(19)21;/h2-10H,11-16H2,1H3,(H,22,23);1H.
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 532.42 g/mol, XLogP of 2.62, 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]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111149105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).