(3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine

C12H20N4O2S — CID 138541444

IUPAC(3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3CCCC[C@@]3(N)C2)c1
InChIInChI=1S/C12H20N4O2S/c1-15-7-11(14-9-15)19(17,18)16-6-10-4-2-3-5-12(10,13)8-16/h7,9-10H,2-6,8,13H2,1H3/t10-,12+/m0/s1
InChIKeyNDJBSSJZOGSZHP-CMPLNLGQSA-N
MW284.38 g/mol
LogP0.31
Rot. Bonds2

About (3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine

(3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine (PubChem CID 138541444) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine.

Molecular Properties

Compound Name(3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine
PubChem CID138541444
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name(3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3CCCC[C@@]3(N)C2)c1
InChIInChI=1S/C12H20N4O2S/c1-15-7-11(14-9-15)19(17,18)16-6-10-4-2-3-5-12(10,13)8-16/h7,9-10H,2-6,8,13H2,1H3/t10-,12+/m0/s1
InChIKeyNDJBSSJZOGSZHP-CMPLNLGQSA-N
XLogP0.31
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
5-ethyl-3-[2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-1,2,4-oxadiazole
CID 171148955
3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 155976980
N-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714982
1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 124819783
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-ol
CID 113343875
(4S)-1-(1-methylimidazol-4-yl)sulfonylazepan-4-amine
CID 95715901
(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97422267
[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanamine
CID 62374632
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80673248
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
CID 119984050

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine?
The IUPAC name of (3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine (CID 138541444) is (3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine.
What is the SMILES notation for (3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine?
The canonical SMILES for (3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine is Cn1cnc(S(=O)(=O)N2C[C@@H]3CCCC[C@@]3(N)C2)c1.
What is the InChIKey of (3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine?
The InChIKey is NDJBSSJZOGSZHP-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-15-7-11(14-9-15)19(17,18)16-6-10-4-2-3-5-12(10,13)8-16/h7,9-10H,2-6,8,13H2,1H3/t10-,12+/m0/s1.
What are the key properties of (3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine?
(3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine has a molecular weight of 284.38 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-amine is sourced from PubChem (CID 138541444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).