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

C16H24N2O2S — CID 12783214

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H24N2O2S/c1-3-21(19,20)17(2)14-9-11-18-10-8-13-6-4-5-7-15(13)16(18)12-14/h4-7,14,16H,3,8-12H2,1-2H3/t14-,16+/m1/s1
InChIKeySDMGGRJHNTZALC-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-methylethanesulfonamide

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethanesulfonamide (PubChem CID 12783214) 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-methylethanesulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethanesulfonamide
PubChem CID12783214
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-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H24N2O2S/c1-3-21(19,20)17(2)14-9-11-18-10-8-13-6-4-5-7-15(13)16(18)12-14/h4-7,14,16H,3,8-12H2,1-2H3/t14-,16+/m1/s1
InChIKeySDMGGRJHNTZALC-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-methylethanesulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethanesulfonamide (CID 12783214) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethanesulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.
What is the InChIKey of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethanesulfonamide?
The InChIKey is SDMGGRJHNTZALC-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-21(19,20)17(2)14-9-11-18-10-8-13-6-4-5-7-15(13)16(18)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-methylethanesulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethanesulfonamide 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-methylethanesulfonamide is sourced from PubChem (CID 12783214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).