2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride

C12H24ClN3O2S — CID 120583882

IUPAC2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCl.NC1CCCC2CN(S(=O)(=O)N3CCCC3)CC12
InChIInChI=1S/C12H23N3O2S.ClH/c13-12-5-3-4-10-8-15(9-11(10)12)18(16,17)14-6-1-2-7-14;/h10-12H,1-9,13H2;1H
InChIKeyJHOPIHLGLMWKIB-UHFFFAOYSA-N
MW309.86 g/mol
LogP0.81
Rot. Bonds2

About 2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride

2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (PubChem CID 120583882) has the molecular formula C12H24ClN3O2S and a molecular weight of 309.86 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
PubChem CID120583882
Molecular FormulaC12H24ClN3O2S
Molecular Weight309.86 g/mol
Exact Mass309.13
IUPAC Name2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCl.NC1CCCC2CN(S(=O)(=O)N3CCCC3)CC12
InChIInChI=1S/C12H23N3O2S.ClH/c13-12-5-3-4-10-8-15(9-11(10)12)18(16,17)14-6-1-2-7-14;/h10-12H,1-9,13H2;1H
InChIKeyJHOPIHLGLMWKIB-UHFFFAOYSA-N
XLogP0.81
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The IUPAC name of 2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (CID 120583882) is 2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.
What is the SMILES notation for 2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The canonical SMILES for 2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is Cl.NC1CCCC2CN(S(=O)(=O)N3CCCC3)CC12.
What is the InChIKey of 2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The InChIKey is JHOPIHLGLMWKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S.ClH/c13-12-5-3-4-10-8-15(9-11(10)12)18(16,17)14-6-1-2-7-14;/h10-12H,1-9,13H2;1H.
What are the key properties of 2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride has a molecular weight of 309.86 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is sourced from PubChem (CID 120583882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).