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

C15H23ClN2O2S — CID 45262031

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-2-20(18,19)16-13-8-10-17-9-7-12-5-3-4-6-14(12)15(17)11-13;/h3-6,13,15-16H,2,7-11H2,1H3;1H/t13-,15+;/m1./s1
InChIKeyIWFRGKMGCOEXDT-PBCQUBLHSA-N
MW330.88 g/mol
LogP2.11
Rot. Bonds3

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

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride (PubChem CID 45262031) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride
PubChem CID45262031
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-2-20(18,19)16-13-8-10-17-9-7-12-5-3-4-6-14(12)15(17)11-13;/h3-6,13,15-16H,2,7-11H2,1H3;1H/t13-,15+;/m1./s1
InChIKeyIWFRGKMGCOEXDT-PBCQUBLHSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride (CID 45262031) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride is CCS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.Cl.
What is the InChIKey of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride?
The InChIKey is IWFRGKMGCOEXDT-PBCQUBLHSA-N. The full InChI is InChI=1S/C15H22N2O2S.ClH/c1-2-20(18,19)16-13-8-10-17-9-7-12-5-3-4-6-14(12)15(17)11-13;/h3-6,13,15-16H,2,7-11H2,1H3;1H/t13-,15+;/m1./s1.
What are the key properties of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride has a molecular weight of 330.88 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride is sourced from PubChem (CID 45262031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).