(3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C16H24N2O2S — CID 43598536

IUPAC(3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCCc1ccc(S(=O)(=O)N2C[C@H]3CCC(N)C[C@H]3C2)cc1
InChIInChI=1S/C16H24N2O2S/c1-2-12-3-7-16(8-4-12)21(19,20)18-10-13-5-6-15(17)9-14(13)11-18/h3-4,7-8,13-15H,2,5-6,9-11,17H2,1H3/t13-,14+,15?/m1/s1
InChIKeyQAOBYTBZSLEKSH-GNXJLENFSA-N
MW308.45 g/mol
LogP2.00
Rot. Bonds3

About (3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 43598536) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID43598536
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCCc1ccc(S(=O)(=O)N2C[C@H]3CCC(N)C[C@H]3C2)cc1
InChIInChI=1S/C16H24N2O2S/c1-2-12-3-7-16(8-4-12)21(19,20)18-10-13-5-6-15(17)9-14(13)11-18/h3-4,7-8,13-15H,2,5-6,9-11,17H2,1H3/t13-,14+,15?/m1/s1
InChIKeyQAOBYTBZSLEKSH-GNXJLENFSA-N
XLogP2.00
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine 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)-1-(4-ethylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993597
(3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598589
1-(4-ethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959888
5-(4-ethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211625
[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030896
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
CID 43596222
1-(4-ethylphenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980583
(3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598524
1-(4-ethylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680539
1-(4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 55133087
4-methyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120585465
1-(4-ethylphenyl)sulfonyl-3-methylpiperazine
CID 65449390

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 43598536) is (3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CCc1ccc(S(=O)(=O)N2C[C@H]3CCC(N)C[C@H]3C2)cc1.
What is the InChIKey of (3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is QAOBYTBZSLEKSH-GNXJLENFSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-12-3-7-16(8-4-12)21(19,20)18-10-13-5-6-15(17)9-14(13)11-18/h3-4,7-8,13-15H,2,5-6,9-11,17H2,1H3/t13-,14+,15?/m1/s1.
What are the key properties of (3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 308.45 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 43598536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).