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

C20H24N2O2S — CID 12783223

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide
SMILESCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-21(25(23,24)18-8-3-2-4-9-18)17-12-14-22-13-11-16-7-5-6-10-19(16)20(22)15-17/h2-10,17,20H,11-15H2,1H3/t17-,20+/m1/s1
InChIKeyPVBDIZPVBWALEO-XLIONFOSSA-N
MW356.49 g/mol
LogP3.07
Rot. Bonds3

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

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide (PubChem CID 12783223) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide
PubChem CID12783223
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide
SMILESCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-21(25(23,24)18-8-3-2-4-9-18)17-12-14-22-13-11-16-7-5-6-10-19(16)20(22)15-17/h2-10,17,20H,11-15H2,1H3/t17-,20+/m1/s1
InChIKeyPVBDIZPVBWALEO-XLIONFOSSA-N
XLogP3.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
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]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide (CID 12783223) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide is CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is PVBDIZPVBWALEO-XLIONFOSSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-21(25(23,24)18-8-3-2-4-9-18)17-12-14-22-13-11-16-7-5-6-10-19(16)20(22)15-17/h2-10,17,20H,11-15H2,1H3/t17-,20+/m1/s1.
What are the key properties of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 356.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 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]-N-methylbenzenesulfonamide is sourced from PubChem (CID 12783223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).