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

C12H18Cl2N2O2S2 — CID 120583982

IUPAC2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCl.NC1CCCC2CN(S(=O)(=O)c3ccc(Cl)s3)CC12
InChIInChI=1S/C12H17ClN2O2S2.ClH/c13-11-4-5-12(18-11)19(16,17)15-6-8-2-1-3-10(14)9(8)7-15;/h4-5,8-10H,1-3,6-7,14H2;1H
InChIKeyDAFZLBIOWBPJST-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.57
Rot. Bonds2

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

2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (PubChem CID 120583982) has the molecular formula C12H18Cl2N2O2S2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
PubChem CID120583982
Molecular FormulaC12H18Cl2N2O2S2
Molecular Weight357.33 g/mol
Exact Mass356.02
IUPAC Name2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCl.NC1CCCC2CN(S(=O)(=O)c3ccc(Cl)s3)CC12
InChIInChI=1S/C12H17ClN2O2S2.ClH/c13-11-4-5-12(18-11)19(16,17)15-6-8-2-1-3-10(14)9(8)7-15;/h4-5,8-10H,1-3,6-7,14H2;1H
InChIKeyDAFZLBIOWBPJST-UHFFFAOYSA-N
XLogP2.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583874
2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120584113
(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95267954
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120713485
2-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712849
4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
CID 114959446
1-(5-chlorothiophen-2-yl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779861
2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583993
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
CID 120584093
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
2-(2,4,6-trimethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583938
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carbaldehyde
CID 63845902

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (CID 120583982) is 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is Cl.NC1CCCC2CN(S(=O)(=O)c3ccc(Cl)s3)CC12.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The InChIKey is DAFZLBIOWBPJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S2.ClH/c13-11-4-5-12(18-11)19(16,17)15-6-8-2-1-3-10(14)9(8)7-15;/h4-5,8-10H,1-3,6-7,14H2;1H.
What are the key properties of 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride has a molecular weight of 357.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is sourced from PubChem (CID 120583982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).