N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H31IN6O2S — CID 111220120

IUPACN'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H30N6O2S.HI/c1-4-22-21(27-15-13-26(14-16-27)20-7-5-6-12-23-20)24-17-18-8-10-19(11-9-18)30(28,29)25(2)3;/h5-12H,4,13-17H2,1-3H3,(H,22,24);1H
InChIKeyPDYMNQHZDIMZJO-UHFFFAOYSA-N
MW558.49 g/mol
LogP2.24
Rot. Bonds6

About N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111220120) has the molecular formula C21H31IN6O2S and a molecular weight of 558.49 g/mol. Its IUPAC name is N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111220120
Molecular FormulaC21H31IN6O2S
Molecular Weight558.49 g/mol
Exact Mass558.13
IUPAC NameN'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H30N6O2S.HI/c1-4-22-21(27-15-13-26(14-16-27)20-7-5-6-12-23-20)24-17-18-8-10-19(11-9-18)30(28,29)25(2)3;/h5-12H,4,13-17H2,1-3H3,(H,22,24);1H
InChIKeyPDYMNQHZDIMZJO-UHFFFAOYSA-N
XLogP2.24
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220476
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219682
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219239
N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219816
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723614
N-ethyl-N'-[2-(N-methylanilino)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219236
N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221286

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111220120) is N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is PDYMNQHZDIMZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S.HI/c1-4-22-21(27-15-13-26(14-16-27)20-7-5-6-12-23-20)24-17-18-8-10-19(11-9-18)30(28,29)25(2)3;/h5-12H,4,13-17H2,1-3H3,(H,22,24);1H.
What are the key properties of N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111220120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).