N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C17H22FIN6O2S — CID 119164664

IUPACN'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H21FN6O2S.HI/c18-14-2-4-15(5-3-14)27(25,26)13-8-20-16(19)23-9-11-24(12-10-23)17-21-6-1-7-22-17;/h1-7H,8-13H2,(H2,19,20);1H
InChIKeyKIINKUDLGCVMBS-UHFFFAOYSA-N
MW520.37 g/mol
LogP1.14
Rot. Bonds5

About N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119164664) has the molecular formula C17H22FIN6O2S and a molecular weight of 520.37 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119164664
Molecular FormulaC17H22FIN6O2S
Molecular Weight520.37 g/mol
Exact Mass520.06
IUPAC NameN'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H21FN6O2S.HI/c18-14-2-4-15(5-3-14)27(25,26)13-8-20-16(19)23-9-11-24(12-10-23)17-21-6-1-7-22-17;/h1-7H,8-13H2,(H2,19,20);1H
InChIKeyKIINKUDLGCVMBS-UHFFFAOYSA-N
XLogP1.14
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboximidamide
CID 86779416
4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111043439
N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119813
N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121003
N'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290
N'-[2-(4-fluorophenyl)sulfonylethyl]-3-methylpiperidine-1-carboximidamide
CID 86779414
N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111807903
N'-[2-[cyclopropyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120397
N'-[2-(benzenesulfonyl)ethyl]morpholine-4-carboximidamide
CID 111065084
N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117550
N'-[2-(4-tert-butylphenyl)sulfonylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111806625
4-pyrimidin-2-yl-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119117372

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119164664) is N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is KIINKUDLGCVMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O2S.HI/c18-14-2-4-15(5-3-14)27(25,26)13-8-20-16(19)23-9-11-24(12-10-23)17-21-6-1-7-22-17;/h1-7H,8-13H2,(H2,19,20);1H.
What are the key properties of N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 520.37 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119164664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).