(2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

C15H23N3O2S — CID 13217504

IUPAC(2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCNS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C15H23N3O2S/c1-16-21(19,20)17(2)13-8-10-18-9-7-12-5-3-4-6-14(12)15(18)11-13/h3-6,13,15-16H,7-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyFGBYTPDYBMLKAJ-HIFRSBDPSA-N
MW309.43 g/mol
LogP1.14
Rot. Bonds3

About (2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

(2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 13217504) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name(2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
PubChem CID13217504
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name(2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCNS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C15H23N3O2S/c1-16-21(19,20)17(2)13-8-10-18-9-7-12-5-3-4-6-14(12)15(18)11-13/h3-6,13,15-16H,7-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyFGBYTPDYBMLKAJ-HIFRSBDPSA-N
XLogP1.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The IUPAC name of (2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 13217504) is (2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for (2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The canonical SMILES for (2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is CNS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.
What is the InChIKey of (2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The InChIKey is FGBYTPDYBMLKAJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-16-21(19,20)17(2)13-8-10-18-9-7-12-5-3-4-6-14(12)15(18)11-13/h3-6,13,15-16H,7-11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
(2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 309.43 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 13217504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).