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

C14H21ClN2O2S — CID 13074427

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-19(17,18)15-12-7-9-16-8-6-11-4-2-3-5-13(11)14(16)10-12;/h2-5,12,14-15H,6-10H2,1H3;1H/t12-,14+;/m1./s1
InChIKeyCXERUAIEJZTNIW-OJMBIDBESA-N
MW316.85 g/mol
LogP1.72
Rot. Bonds2

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

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanesulfonamide;hydrochloride (PubChem CID 13074427) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanesulfonamide;hydrochloride
PubChem CID13074427
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-19(17,18)15-12-7-9-16-8-6-11-4-2-3-5-13(11)14(16)10-12;/h2-5,12,14-15H,6-10H2,1H3;1H/t12-,14+;/m1./s1
InChIKeyCXERUAIEJZTNIW-OJMBIDBESA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 51.72
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]methanesulfonamide;hydrochloride?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanesulfonamide;hydrochloride (CID 13074427) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanesulfonamide;hydrochloride is CS(=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]methanesulfonamide;hydrochloride?
The InChIKey is CXERUAIEJZTNIW-OJMBIDBESA-N. The full InChI is InChI=1S/C14H20N2O2S.ClH/c1-19(17,18)15-12-7-9-16-8-6-11-4-2-3-5-13(11)14(16)10-12;/h2-5,12,14-15H,6-10H2,1H3;1H/t12-,14+;/m1./s1.
What are the key properties of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanesulfonamide;hydrochloride?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanesulfonamide;hydrochloride has a molecular weight of 316.85 g/mol, XLogP of 1.72, 2 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]methanesulfonamide;hydrochloride is sourced from PubChem (CID 13074427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).