2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C12H19N3O2S — CID 71861370

IUPAC2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCn1cnc(S(=O)(=O)N2CC3CCCCC3C2)c1
InChIInChI=1S/C12H19N3O2S/c1-14-8-12(13-9-14)18(16,17)15-6-10-4-2-3-5-11(10)7-15/h8-11H,2-7H2,1H3
InChIKeyPKGJSOBXMWWBKI-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.23
Rot. Bonds2

About 2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 71861370) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID71861370
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCn1cnc(S(=O)(=O)N2CC3CCCCC3C2)c1
InChIInChI=1S/C12H19N3O2S/c1-14-8-12(13-9-14)18(16,17)15-6-10-4-2-3-5-11(10)7-15/h8-11H,2-7H2,1H3
InChIKeyPKGJSOBXMWWBKI-UHFFFAOYSA-N
XLogP1.23
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
CID 90405862
4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-1-methylimidazole
CID 121164701
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
N-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714982
4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80673248
1-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 71997276
(2R,3aS,6aS)-2-methyl-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369174
(4S)-1-(1-methylimidazol-4-yl)sulfonylazepan-4-amine
CID 95715901
methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate
CID 166939431
(3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine
CID 138541444
[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanamine
CID 62374632
2-(5,6-dimethylpyrimidin-4-yl)-5-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933353

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of 2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 71861370) is 2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for 2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for 2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is Cn1cnc(S(=O)(=O)N2CC3CCCCC3C2)c1.
What is the InChIKey of 2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is PKGJSOBXMWWBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-14-8-12(13-9-14)18(16,17)15-6-10-4-2-3-5-11(10)7-15/h8-11H,2-7H2,1H3.
What are the key properties of 2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 269.37 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 71861370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).