N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C14H27IN4O3S — CID 119144065

IUPACN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C14H26N4O3S.HI/c1-3-22(19,20)17-7-6-16-14(15-2)18-8-10-11(9-18)13-5-4-12(10)21-13;/h10-13,17H,3-9H2,1-2H3,(H,15,16);1H
InChIKeyDTAIFPWGONFILC-UHFFFAOYSA-N
MW458.37 g/mol
LogP0.23
Rot. Bonds5

About N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144065) has the molecular formula C14H27IN4O3S and a molecular weight of 458.37 g/mol. Its IUPAC name is N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119144065
Molecular FormulaC14H27IN4O3S
Molecular Weight458.37 g/mol
Exact Mass458.08
IUPAC NameN-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C14H26N4O3S.HI/c1-3-22(19,20)17-7-6-16-14(15-2)18-8-10-11(9-18)13-5-4-12(10)21-13;/h10-13,17H,3-9H2,1-2H3,(H,15,16);1H
InChIKeyDTAIFPWGONFILC-UHFFFAOYSA-N
XLogP0.23
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,N'-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144047
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300796
N-[2-(azepan-1-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144084
N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145070
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144293
N-(2-bromoprop-2-enyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144980
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742630
N-[[1-(2-hydroxyethyl)cyclopentyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119157351
3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide
CID 119143994
N-(cyclohexylmethyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144806
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144021
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]pyrazine-2-carboxamide
CID 119144966

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144065) is N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCS(=O)(=O)NCCN/C(=N\C)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is DTAIFPWGONFILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3S.HI/c1-3-22(19,20)17-7-6-16-14(15-2)18-8-10-11(9-18)13-5-4-12(10)21-13;/h10-13,17H,3-9H2,1-2H3,(H,15,16);1H.
What are the key properties of N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 458.37 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).