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

C19H28N4O3S — CID 119144880

IUPACN-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1cccc(NS(C)(=O)=O)c1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C19H28N4O3S/c1-3-20-19(23-11-15-16(12-23)18-8-7-17(15)26-18)21-10-13-5-4-6-14(9-13)22-27(2,24)25/h4-6,9,15-18,22H,3,7-8,10-12H2,1-2H3,(H,20,21)
InChIKeyCNBJCKIKQWODPQ-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.63
Rot. Bonds5

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

N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144880) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144880
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC NameN-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1cccc(NS(C)(=O)=O)c1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C19H28N4O3S/c1-3-20-19(23-11-15-16(12-23)18-8-7-17(15)26-18)21-10-13-5-4-6-14(9-13)22-27(2,24)25/h4-6,9,15-18,22H,3,7-8,10-12H2,1-2H3,(H,20,21)
InChIKeyCNBJCKIKQWODPQ-UHFFFAOYSA-N
XLogP1.63
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.63
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'}

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Related Compounds

N-ethyl-N'-[[4-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144355
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144896
N-ethyl-N'-(furan-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145041
N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145272
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144146
N-ethyl-N'-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145164
N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144866
N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144865
N-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109444016
N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144553
N-[2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 119144681
N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119157182

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144880) is N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is CCN/C(=N\Cc1cccc(NS(C)(=O)=O)c1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is CNBJCKIKQWODPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-3-20-19(23-11-15-16(12-23)18-8-7-17(15)26-18)21-10-13-5-4-6-14(9-13)22-27(2,24)25/h4-6,9,15-18,22H,3,7-8,10-12H2,1-2H3,(H,20,21).
What are the key properties of N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 392.53 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).