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

C17H26N2O2S — CID 14107025

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C17H26N2O2S/c1-13(2)12-22(20,21)18-15-8-10-19-9-7-14-5-3-4-6-16(14)17(19)11-15/h3-6,13,15,17-18H,7-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyUQLDVVHHRTXEBG-WBVHZDCISA-N
MW322.47 g/mol
LogP2.32
Rot. Bonds4

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

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-methylpropane-1-sulfonamide (PubChem CID 14107025) 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]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-methylpropane-1-sulfonamide
PubChem CID14107025
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]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C17H26N2O2S/c1-13(2)12-22(20,21)18-15-8-10-19-9-7-14-5-3-4-6-16(14)17(19)11-15/h3-6,13,15,17-18H,7-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyUQLDVVHHRTXEBG-WBVHZDCISA-N
XLogP2.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
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]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-methylpropane-1-sulfonamide (CID 14107025) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-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]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)N[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]-2-methylpropane-1-sulfonamide?
The InChIKey is UQLDVVHHRTXEBG-WBVHZDCISA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13(2)12-22(20,21)18-15-8-10-19-9-7-14-5-3-4-6-16(14)17(19)11-15/h3-6,13,15,17-18H,7-12H2,1-2H3/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]-2-methylpropane-1-sulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-methylpropane-1-sulfonamide has a molecular weight of 322.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 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]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 14107025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).