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

C15H21ClN2O2S — CID 13207919

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide
SMILESCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)CCl
InChIInChI=1S/C15H21ClN2O2S/c1-17(21(19,20)11-16)13-7-9-18-8-6-12-4-2-3-5-14(12)15(18)10-13/h2-5,13,15H,6-11H2,1H3/t13-,15+/m1/s1
InChIKeyDHYKCYRKURDGEG-HIFRSBDPSA-N
MW328.87 g/mol
LogP2.21
Rot. Bonds3

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

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide (PubChem CID 13207919) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide
PubChem CID13207919
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide
SMILESCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)CCl
InChIInChI=1S/C15H21ClN2O2S/c1-17(21(19,20)11-16)13-7-9-18-8-6-12-4-2-3-5-14(12)15(18)10-13/h2-5,13,15H,6-11H2,1H3/t13-,15+/m1/s1
InChIKeyDHYKCYRKURDGEG-HIFRSBDPSA-N
XLogP2.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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]-1-chloro-N-methylmethanesulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide (CID 13207919) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide is CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)CCl.
What is the InChIKey of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide?
The InChIKey is DHYKCYRKURDGEG-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-17(21(19,20)11-16)13-7-9-18-8-6-12-4-2-3-5-14(12)15(18)10-13/h2-5,13,15H,6-11H2,1H3/t13-,15+/m1/s1.
What are the key properties of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-chloro-N-methylmethanesulfonamide has a molecular weight of 328.87 g/mol, XLogP of 2.21, 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]-1-chloro-N-methylmethanesulfonamide is sourced from PubChem (CID 13207919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).