N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C19H28IN7O2S — CID 111205457

IUPACN'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C19H27N7O2S.HI/c1-16-4-6-17(7-5-16)29(27,28)24-11-10-23-18(20-2)25-12-14-26(15-13-25)19-21-8-3-9-22-19;/h3-9,24H,10-15H2,1-2H3,(H,20,23);1H
InChIKeyZIKNQNAHWJFLNM-UHFFFAOYSA-N
MW545.45 g/mol
LogP1.08
Rot. Bonds6

About N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205457) has the molecular formula C19H28IN7O2S and a molecular weight of 545.45 g/mol. Its IUPAC name is N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111205457
Molecular FormulaC19H28IN7O2S
Molecular Weight545.45 g/mol
Exact Mass545.11
IUPAC NameN'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C19H27N7O2S.HI/c1-16-4-6-17(7-5-16)29(27,28)24-11-10-23-18(20-2)25-12-14-26(15-13-25)19-21-8-3-9-22-19;/h3-9,24H,10-15H2,1-2H3,(H,20,23);1H
InChIKeyZIKNQNAHWJFLNM-UHFFFAOYSA-N
XLogP1.08
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.45
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207263
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206351
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946494
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442601
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219453
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2,3-dihydroindole-1-carboximidamide
CID 110983518
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635
N-(cyclopropylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205321
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207411
N'-methyl-4-pyrimidin-2-yl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 111206894
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111206186

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205457) is N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZIKNQNAHWJFLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2S.HI/c1-16-4-6-17(7-5-16)29(27,28)24-11-10-23-18(20-2)25-12-14-26(15-13-25)19-21-8-3-9-22-19;/h3-9,24H,10-15H2,1-2H3,(H,20,23);1H.
What are the key properties of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 545.45 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).