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

C16H22N2O2S — CID 13217526

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethenesulfonamide
SMILESC=CS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H22N2O2S/c1-3-21(19,20)17(2)14-9-11-18-10-8-13-6-4-5-7-15(13)16(18)12-14/h3-7,14,16H,1,8-12H2,2H3/t14-,16+/m1/s1
InChIKeyFBYGZJAJEDIKFP-ZBFHGGJFSA-N
MW306.43 g/mol
LogP2.15
Rot. Bonds3

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

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethenesulfonamide (PubChem CID 13217526) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethenesulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethenesulfonamide
PubChem CID13217526
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethenesulfonamide
SMILESC=CS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H22N2O2S/c1-3-21(19,20)17(2)14-9-11-18-10-8-13-6-4-5-7-15(13)16(18)12-14/h3-7,14,16H,1,8-12H2,2H3/t14-,16+/m1/s1
InChIKeyFBYGZJAJEDIKFP-ZBFHGGJFSA-N
XLogP2.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.15
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-methylethenesulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethenesulfonamide (CID 13217526) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethenesulfonamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethenesulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethenesulfonamide is C=CS(=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-methylethenesulfonamide?
The InChIKey is FBYGZJAJEDIKFP-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-21(19,20)17(2)14-9-11-18-10-8-13-6-4-5-7-15(13)16(18)12-14/h3-7,14,16H,1,8-12H2,2H3/t14-,16+/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-methylethenesulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylethenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 2.15, 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-methylethenesulfonamide is sourced from PubChem (CID 13217526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).