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

C14H23ClN2O2S2 — CID 120583874

IUPAC2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCCc1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)s1.Cl
InChIInChI=1S/C14H22N2O2S2.ClH/c1-2-11-6-7-14(19-11)20(17,18)16-8-10-4-3-5-13(15)12(10)9-16;/h6-7,10,12-13H,2-5,8-9,15H2,1H3;1H
InChIKeyMKTGOHWAZPJIET-UHFFFAOYSA-N
MW350.94 g/mol
LogP2.48
Rot. Bonds3

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

2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (PubChem CID 120583874) has the molecular formula C14H23ClN2O2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
PubChem CID120583874
Molecular FormulaC14H23ClN2O2S2
Molecular Weight350.94 g/mol
Exact Mass350.09
IUPAC Name2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCCc1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)s1.Cl
InChIInChI=1S/C14H22N2O2S2.ClH/c1-2-11-6-7-14(19-11)20(17,18)16-8-10-4-3-5-13(15)12(10)9-16;/h6-7,10,12-13H,2-5,8-9,15H2,1H3;1H
InChIKeyMKTGOHWAZPJIET-UHFFFAOYSA-N
XLogP2.48
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-ethylthiophen-2-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

2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583982
2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583995
2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336365
1-(5-ethylthiophen-2-yl)sulfonyl-4-methylpiperidine
CID 110755253
[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766027
3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989567
4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine
CID 80673139
3-(chloromethyl)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine
CID 63400980
1-(5-ethylthiophen-2-yl)sulfonyl-4-(2-methylpropylsulfonyl)piperidine
CID 90590289
1-(1-cyclopropylethyl)-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 110708849
1-(5-ethylthiophen-2-yl)sulfonyl-3-(methoxymethyl)piperidine
CID 121092333
2-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583929

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The IUPAC name of 2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (CID 120583874) is 2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.
What is the SMILES notation for 2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The canonical SMILES for 2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is CCc1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)s1.Cl.
What is the InChIKey of 2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The InChIKey is MKTGOHWAZPJIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2.ClH/c1-2-11-6-7-14(19-11)20(17,18)16-8-10-4-3-5-13(15)12(10)9-16;/h6-7,10,12-13H,2-5,8-9,15H2,1H3;1H.
What are the key properties of 2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride has a molecular weight of 350.94 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is sourced from PubChem (CID 120583874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).