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

C14H19Cl3N2O2S — CID 120584113

IUPAC2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCl.NC1CCCC2CN(S(=O)(=O)c3c(Cl)cccc3Cl)CC12
InChIInChI=1S/C14H18Cl2N2O2S.ClH/c15-11-4-2-5-12(16)14(11)21(19,20)18-7-9-3-1-6-13(17)10(9)8-18;/h2,4-5,9-10,13H,1,3,6-8,17H2;1H
InChIKeyCWGZKCPTDJYPNW-UHFFFAOYSA-N
MW385.74 g/mol
LogP3.16
Rot. Bonds2

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

2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (PubChem CID 120584113) has the molecular formula C14H19Cl3N2O2S and a molecular weight of 385.74 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
PubChem CID120584113
Molecular FormulaC14H19Cl3N2O2S
Molecular Weight385.74 g/mol
Exact Mass384.02
IUPAC Name2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCl.NC1CCCC2CN(S(=O)(=O)c3c(Cl)cccc3Cl)CC12
InChIInChI=1S/C14H18Cl2N2O2S.ClH/c15-11-4-2-5-12(16)14(11)21(19,20)18-7-9-3-1-6-13(17)10(9)8-18;/h2,4-5,9-10,13H,1,3,6-8,17H2;1H
InChIKeyCWGZKCPTDJYPNW-UHFFFAOYSA-N
XLogP3.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583982
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120713485
2-(2,4,6-trimethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583938
2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584002
1-(2,6-dichlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971606
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
CID 120584093
2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583993
(3S)-1-(2,6-dichlorophenyl)sulfonylpyrrolidin-3-amine
CID 94340426
4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
CID 114959446
2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583882
1-(2,6-dichlorophenyl)sulfonyl-3,5-dimethylpiperazine
CID 63874253
2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115561154

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The IUPAC name of 2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (CID 120584113) is 2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.
What is the SMILES notation for 2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The canonical SMILES for 2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is Cl.NC1CCCC2CN(S(=O)(=O)c3c(Cl)cccc3Cl)CC12.
What is the InChIKey of 2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The InChIKey is CWGZKCPTDJYPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2S.ClH/c15-11-4-2-5-12(16)14(11)21(19,20)18-7-9-3-1-6-13(17)10(9)8-18;/h2,4-5,9-10,13H,1,3,6-8,17H2;1H.
What are the key properties of 2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride has a molecular weight of 385.74 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is sourced from PubChem (CID 120584113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).