N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide

C22H21N3O4S — CID 5308260

IUPACN-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide
SMILESCOc1cc2c(cc1OC)C1=C(C#N)CCC(=NS(=O)(=O)c3ccccc3)N1CC2
InChIInChI=1S/C22H21N3O4S/c1-28-19-12-15-10-11-25-21(24-30(26,27)17-6-4-3-5-7-17)9-8-16(14-23)22(25)18(15)13-20(19)29-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyJQENRLABAMLBTE-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.38
Rot. Bonds4

About N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide

N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide (PubChem CID 5308260) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide
PubChem CID5308260
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide
SMILESCOc1cc2c(cc1OC)C1=C(C#N)CCC(=NS(=O)(=O)c3ccccc3)N1CC2
InChIInChI=1S/C22H21N3O4S/c1-28-19-12-15-10-11-25-21(24-30(26,27)17-6-4-3-5-7-17)9-8-16(14-23)22(25)18(15)13-20(19)29-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyJQENRLABAMLBTE-UHFFFAOYSA-N
XLogP3.38
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide with MolForge

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Related Compounds

3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide
CID 1288003
N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide
CID 1288703
4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile
CID 102032102
9,10-dimethoxy-3-(3-methylphenyl)-2,4,6,7-tetrahydropyrimido[6,1-a]isoquinoline-1-carbonitrile
CID 40631656
8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylic acid
CID 57077858
16,17-dimethoxy-7,11-diphenyl-1,3,5,6,8-pentazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2(10),3,6,8,12,14,16,18-octaene-12-carbonitrile
CID 102032108
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
10,11-dimethoxy-8,14-dihydro-7H-isoquinolino[2,3-c][3]benzazepin-5-one
CID 102396971
6-methoxy-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 11043266
(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
CID 5468133
8,9-dimethoxy-1-phenyl-3-(2-phenylethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline
CID 23254647
1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide
CID 142028906

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide?
The IUPAC name of N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide (CID 5308260) is N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide.
What is the SMILES notation for N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide?
The canonical SMILES for N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide is COc1cc2c(cc1OC)C1=C(C#N)CCC(=NS(=O)(=O)c3ccccc3)N1CC2.
What is the InChIKey of N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide?
The InChIKey is JQENRLABAMLBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-28-19-12-15-10-11-25-21(24-30(26,27)17-6-4-3-5-7-17)9-8-16(14-23)22(25)18(15)13-20(19)29-2/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide?
N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide is sourced from PubChem (CID 5308260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).