2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride

C14H25ClN4O2S — CID 120583929

IUPAC2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCCn1cc(S(=O)(=O)N2CC3CCCC(N)C3C2)nc1C.Cl
InChIInChI=1S/C14H24N4O2S.ClH/c1-3-17-9-14(16-10(17)2)21(19,20)18-7-11-5-4-6-13(15)12(11)8-18;/h9,11-13H,3-8,15H2,1-2H3;1H
InChIKeyOYRSNMUOKNQTDP-UHFFFAOYSA-N
MW348.90 g/mol
LogP1.38
Rot. Bonds3

About 2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride

2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (PubChem CID 120583929) has the molecular formula C14H25ClN4O2S and a molecular weight of 348.90 g/mol. Its IUPAC name is 2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
PubChem CID120583929
Molecular FormulaC14H25ClN4O2S
Molecular Weight348.90 g/mol
Exact Mass348.14
IUPAC Name2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCCn1cc(S(=O)(=O)N2CC3CCCC(N)C3C2)nc1C.Cl
InChIInChI=1S/C14H24N4O2S.ClH/c1-3-17-9-14(16-10(17)2)21(19,20)18-7-11-5-4-6-13(15)12(11)8-18;/h9,11-13H,3-8,15H2,1-2H3;1H
InChIKeyOYRSNMUOKNQTDP-UHFFFAOYSA-N
XLogP1.38
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidine-3,4-diol
CID 79409931
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3,5-dimethylpiperazine
CID 63873088
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 62064992
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanol
CID 62066251
2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 62357127
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3-methylpiperidin-2-amine
CID 107070823
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 77041861
2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine
CID 102938081
1-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanone
CID 63846427
2-(2,4,6-trimethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583938
(3R)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3-methylpiperazine
CID 104974999
1-(2-methyl-1-propylimidazol-4-yl)sulfonylpiperidin-3-amine
CID 62065706

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The IUPAC name of 2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (CID 120583929) is 2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.
What is the SMILES notation for 2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The canonical SMILES for 2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is CCn1cc(S(=O)(=O)N2CC3CCCC(N)C3C2)nc1C.Cl.
What is the InChIKey of 2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The InChIKey is OYRSNMUOKNQTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S.ClH/c1-3-17-9-14(16-10(17)2)21(19,20)18-7-11-5-4-6-13(15)12(11)8-18;/h9,11-13H,3-8,15H2,1-2H3;1H.
What are the key properties of 2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride has a molecular weight of 348.90 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is sourced from PubChem (CID 120583929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).