N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide

C17H29IN4O2S2 — CID 109488350

IUPACN-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)N1CCSC(C)(C)C1.I
InChIInChI=1S/C17H28N4O2S2.HI/c1-5-18-16(21-10-11-24-17(2,3)13-21)19-12-14-8-6-7-9-15(14)20-25(4,22)23;/h6-9,20H,5,10-13H2,1-4H3,(H,18,19);1H
InChIKeyJYXRYQIDNYRNNY-UHFFFAOYSA-N
MW512.48 g/mol
LogP2.97
Rot. Bonds5

About N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide

N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488350) has the molecular formula C17H29IN4O2S2 and a molecular weight of 512.48 g/mol. Its IUPAC name is N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488350
Molecular FormulaC17H29IN4O2S2
Molecular Weight512.48 g/mol
Exact Mass512.08
IUPAC NameN-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)N1CCSC(C)(C)C1.I
InChIInChI=1S/C17H28N4O2S2.HI/c1-5-18-16(21-10-11-24-17(2,3)13-21)19-12-14-8-6-7-9-15(14)20-25(4,22)23;/h6-9,20H,5,10-13H2,1-4H3,(H,18,19);1H
InChIKeyJYXRYQIDNYRNNY-UHFFFAOYSA-N
XLogP2.97
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
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-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489386
N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490437
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109487535
N-ethyl-2,2-dimethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488320
4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111177473
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488625
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488385
N-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109489805
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109490077

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109488350) is N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is JYXRYQIDNYRNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S2.HI/c1-5-18-16(21-10-11-24-17(2,3)13-21)19-12-14-8-6-7-9-15(14)20-25(4,22)23;/h6-9,20H,5,10-13H2,1-4H3,(H,18,19);1H.
What are the key properties of N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).