N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide

C17H28IN3O2S2 — CID 109488625

IUPACN'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C17H27N3O2S2.HI/c1-4-18-16(20-11-12-23-17(2,3)14-20)19-10-13-24(21,22)15-8-6-5-7-9-15;/h5-9H,4,10-14H2,1-3H3,(H,18,19);1H
InChIKeyFLMVOHUSDMFFJE-UHFFFAOYSA-N
MW497.47 g/mol
LogP2.87
Rot. Bonds5

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

N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488625) has the molecular formula C17H28IN3O2S2 and a molecular weight of 497.47 g/mol. Its IUPAC name is N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488625
Molecular FormulaC17H28IN3O2S2
Molecular Weight497.47 g/mol
Exact Mass497.07
IUPAC NameN'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C17H27N3O2S2.HI/c1-4-18-16(20-11-12-23-17(2,3)14-20)19-10-13-24(21,22)15-8-6-5-7-9-15;/h5-9H,4,10-14H2,1-3H3,(H,18,19);1H
InChIKeyFLMVOHUSDMFFJE-UHFFFAOYSA-N
XLogP2.87
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 52.87
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-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956071
N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109489805
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550027
N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488350
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489386
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488723
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243288
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210234
N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109488625) is N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)(=O)c1ccccc1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is FLMVOHUSDMFFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S2.HI/c1-4-18-16(20-11-12-23-17(2,3)14-20)19-10-13-24(21,22)15-8-6-5-7-9-15;/h5-9H,4,10-14H2,1-3H3,(H,18,19);1H.
What are the key properties of N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 497.47 g/mol, XLogP of 2.87, 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]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).