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

C21H26N2O3S — CID 12783193

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)[C@@H]2CCN3CCc4ccccc4[C@@H]3C2)cc1
InChIInChI=1S/C21H26N2O3S/c1-22(27(24,25)19-9-7-18(26-2)8-10-19)17-12-14-23-13-11-16-5-3-4-6-20(16)21(23)15-17/h3-10,17,21H,11-15H2,1-2H3/t17-,21+/m1/s1
InChIKeyJBBDMRVMRNCROY-UTKZUKDTSA-N
MW386.52 g/mol
LogP3.08
Rot. Bonds4

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

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 12783193) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID12783193
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)[C@@H]2CCN3CCc4ccccc4[C@@H]3C2)cc1
InChIInChI=1S/C21H26N2O3S/c1-22(27(24,25)19-9-7-18(26-2)8-10-19)17-12-14-23-13-11-16-5-3-4-6-20(16)21(23)15-17/h3-10,17,21H,11-15H2,1-2H3/t17-,21+/m1/s1
InChIKeyJBBDMRVMRNCROY-UTKZUKDTSA-N
XLogP3.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-methoxy-N-methylbenzenesulfonamide (CID 12783193) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(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]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is JBBDMRVMRNCROY-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-22(27(24,25)19-9-7-18(26-2)8-10-19)17-12-14-23-13-11-16-5-3-4-6-20(16)21(23)15-17/h3-10,17,21H,11-15H2,1-2H3/t17-,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]-4-methoxy-N-methylbenzenesulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 3.08, 4 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]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 12783193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).