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

C18H22N2O2S2 — CID 14107029

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide
SMILESCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccsc1
InChIInChI=1S/C18H22N2O2S2/c1-19(24(21,22)16-8-11-23-13-16)15-7-10-20-9-6-14-4-2-3-5-17(14)18(20)12-15/h2-5,8,11,13,15,18H,6-7,9-10,12H2,1H3/t15-,18+/m1/s1
InChIKeyBTSCXZZTZWNWEK-QAPCUYQASA-N
MW362.52 g/mol
LogP3.13
Rot. Bonds3

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

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide (PubChem CID 14107029) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide
PubChem CID14107029
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide
SMILESCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccsc1
InChIInChI=1S/C18H22N2O2S2/c1-19(24(21,22)16-8-11-23-13-16)15-7-10-20-9-6-14-4-2-3-5-17(14)18(20)12-15/h2-5,8,11,13,15,18H,6-7,9-10,12H2,1H3/t15-,18+/m1/s1
InChIKeyBTSCXZZTZWNWEK-QAPCUYQASA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylthiophene-3-sulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide (CID 14107029) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide is CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccsc1.
What is the InChIKey of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide?
The InChIKey is BTSCXZZTZWNWEK-QAPCUYQASA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-19(24(21,22)16-8-11-23-13-16)15-7-10-20-9-6-14-4-2-3-5-17(14)18(20)12-15/h2-5,8,11,13,15,18H,6-7,9-10,12H2,1H3/t15-,18+/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-methylthiophene-3-sulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide has a molecular weight of 362.52 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylthiophene-3-sulfonamide is sourced from PubChem (CID 14107029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).