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

C16H24N2O2S — CID 12783233

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide
SMILESCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O
InChIInChI=1S/C16H24N2O2S/c1-3-18(21(2,19)20)14-9-11-17-10-8-13-6-4-5-7-15(13)16(17)12-14/h4-7,14,16H,3,8-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyDJBVWDYYVVZFDS-ZBFHGGJFSA-N
MW308.45 g/mol
LogP2.03
Rot. Bonds3

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

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide (PubChem CID 12783233) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide
PubChem CID12783233
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide
SMILESCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O
InChIInChI=1S/C16H24N2O2S/c1-3-18(21(2,19)20)14-9-11-17-10-8-13-6-4-5-7-15(13)16(17)12-14/h4-7,14,16H,3,8-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyDJBVWDYYVVZFDS-ZBFHGGJFSA-N
XLogP2.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.03
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-ethylmethanesulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide (CID 12783233) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide is CCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O.
What is the InChIKey of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide?
The InChIKey is DJBVWDYYVVZFDS-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-18(21(2,19)20)14-9-11-17-10-8-13-6-4-5-7-15(13)16(17)12-14/h4-7,14,16H,3,8-12H2,1-2H3/t14-,16+/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-ethylmethanesulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide has a molecular weight of 308.45 g/mol, XLogP of 2.03, 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-ethylmethanesulfonamide is sourced from PubChem (CID 12783233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).