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

C17H26N2O2S — CID 12783216

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C17H26N2O2S/c1-3-12-22(20,21)18(2)15-9-11-19-10-8-14-6-4-5-7-16(14)17(19)13-15/h4-7,15,17H,3,8-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyLJPDFKRYOKWXMQ-WBVHZDCISA-N
MW322.47 g/mol
LogP2.42
Rot. Bonds4

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

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide (PubChem CID 12783216) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide
PubChem CID12783216
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C17H26N2O2S/c1-3-12-22(20,21)18(2)15-9-11-19-10-8-14-6-4-5-7-16(14)17(19)13-15/h4-7,15,17H,3,8-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyLJPDFKRYOKWXMQ-WBVHZDCISA-N
XLogP2.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.42
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-methylpropane-1-sulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide (CID 12783216) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide is CCCS(=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-methylpropane-1-sulfonamide?
The InChIKey is LJPDFKRYOKWXMQ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-3-12-22(20,21)18(2)15-9-11-19-10-8-14-6-4-5-7-16(14)17(19)13-15/h4-7,15,17H,3,8-13H2,1-2H3/t15-,17+/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-methylpropane-1-sulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpropane-1-sulfonamide has a molecular weight of 322.47 g/mol, XLogP of 2.42, 4 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-methylpropane-1-sulfonamide is sourced from PubChem (CID 12783216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).