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

C21H26N2O2S — CID 12783228

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2CCN3CCc4ccccc4[C@@H]3C2)cc1
InChIInChI=1S/C21H26N2O2S/c1-16-7-9-19(10-8-16)26(24,25)22(2)18-12-14-23-13-11-17-5-3-4-6-20(17)21(23)15-18/h3-10,18,21H,11-15H2,1-2H3/t18-,21+/m1/s1
InChIKeyIRMHLZKYYVUVPI-NQIIRXRSSA-N
MW370.52 g/mol
LogP3.38
Rot. Bonds3

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

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 12783228) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID12783228
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H]2CCN3CCc4ccccc4[C@@H]3C2)cc1
InChIInChI=1S/C21H26N2O2S/c1-16-7-9-19(10-8-16)26(24,25)22(2)18-12-14-23-13-11-17-5-3-4-6-20(17)21(23)15-18/h3-10,18,21H,11-15H2,1-2H3/t18-,21+/m1/s1
InChIKeyIRMHLZKYYVUVPI-NQIIRXRSSA-N
XLogP3.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.38
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,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide (CID 12783228) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@@H]2CCN3CCc4ccccc4[C@@H]3C2)cc1.
What is the InChIKey of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is IRMHLZKYYVUVPI-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-16-7-9-19(10-8-16)26(24,25)22(2)18-12-14-23-13-11-17-5-3-4-6-20(17)21(23)15-18/h3-10,18,21H,11-15H2,1-2H3/t18-,21+/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,4-dimethylbenzenesulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 370.52 g/mol, XLogP of 3.38, 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]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 12783228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).