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

C16H25N3O2S — CID 70412322

IUPACN-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCN[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H25N3O2S/c1-22(20,21)18-9-8-17-14-7-11-19-10-6-13-4-2-3-5-15(13)16(19)12-14/h2-5,14,16-18H,6-12H2,1H3/t14-,16+/m1/s1
InChIKeyMTKZJZBBQVLXEB-ZBFHGGJFSA-N
MW323.46 g/mol
LogP0.89
Rot. Bonds5

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

N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide (PubChem CID 70412322) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide
PubChem CID70412322
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC NameN-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCN[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H25N3O2S/c1-22(20,21)18-9-8-17-14-7-11-19-10-6-13-4-2-3-5-15(13)16(19)12-14/h2-5,14,16-18H,6-12H2,1H3/t14-,16+/m1/s1
InChIKeyMTKZJZBBQVLXEB-ZBFHGGJFSA-N
XLogP0.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethanesulfonamide;hydrochloride
CID 45262031
N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide
CID 54046403
(2S,11bS)-N-phenyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 125486415
(2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 13217504
2-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 135003203
(2R,11bR)-2-chloro-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 86337762
(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 12940176
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
N-(2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-4-chloro-N-methylbenzenesulfonamide
CID 12783194
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide
CID 14107029
N-(2,3-dihydro-1H-inden-1-yl)-3-(methanesulfonamido)-N-methylpropanamide
CID 47175434
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,3-dimethylbutanamide
CID 14107044

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide (CID 70412322) is N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCN[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.
What is the InChIKey of N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide?
The InChIKey is MTKZJZBBQVLXEB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-22(20,21)18-9-8-17-14-7-11-19-10-6-13-4-2-3-5-15(13)16(19)12-14/h2-5,14,16-18H,6-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide?
N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide has a molecular weight of 323.46 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 70412322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).