(2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride

C14H22ClN3O2S — CID 45261967

IUPAC(2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride
SMILESCNS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.Cl
InChIInChI=1S/C14H21N3O2S.ClH/c1-15-20(18,19)16-12-7-9-17-8-6-11-4-2-3-5-13(11)14(17)10-12;/h2-5,12,14-16H,6-10H2,1H3;1H/t12-,14+;/m1./s1
InChIKeyTZKZZFGRBYOZCO-OJMBIDBESA-N
MW331.87 g/mol
LogP1.22
Rot. Bonds3

About (2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride

(2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride (PubChem CID 45261967) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is (2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride.

Molecular Properties

Compound Name(2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride
PubChem CID45261967
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name(2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride
SMILESCNS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.Cl
InChIInChI=1S/C14H21N3O2S.ClH/c1-15-20(18,19)16-12-7-9-17-8-6-11-4-2-3-5-13(11)14(17)10-12;/h2-5,12,14-16H,6-10H2,1H3;1H/t12-,14+;/m1./s1
InChIKeyTZKZZFGRBYOZCO-OJMBIDBESA-N
XLogP1.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride?
The IUPAC name of (2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride (CID 45261967) is (2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride.
What is the SMILES notation for (2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride?
The canonical SMILES for (2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride is CNS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.Cl.
What is the InChIKey of (2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride?
The InChIKey is TZKZZFGRBYOZCO-OJMBIDBESA-N. The full InChI is InChI=1S/C14H21N3O2S.ClH/c1-15-20(18,19)16-12-7-9-17-8-6-11-4-2-3-5-13(11)14(17)10-12;/h2-5,12,14-16H,6-10H2,1H3;1H/t12-,14+;/m1./s1.
What are the key properties of (2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride?
(2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride has a molecular weight of 331.87 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11bS)-N-(methylsulfamoyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;hydrochloride is sourced from PubChem (CID 45261967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).