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

C22H20ClN3O4S — CID 1288003

IUPAC3-chloro-N-(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)c3cccc(Cl)c3)N1CC2
InChIInChI=1S/C22H20ClN3O4S/c1-29-19-10-14-8-9-26-21(25-31(27,28)17-5-3-4-16(23)11-17)7-6-15(13-24)22(26)18(14)12-20(19)30-2/h3-5,10-12H,6-9H2,1-2H3
InChIKeyIDCHNWYLAKJAAZ-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.03
Rot. Bonds4

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

3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide (PubChem CID 1288003) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide
PubChem CID1288003
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name3-chloro-N-(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)c3cccc(Cl)c3)N1CC2
InChIInChI=1S/C22H20ClN3O4S/c1-29-19-10-14-8-9-26-21(25-31(27,28)17-5-3-4-16(23)11-17)7-6-15(13-24)22(26)18(14)12-20(19)30-2/h3-5,10-12H,6-9H2,1-2H3
InChIKeyIDCHNWYLAKJAAZ-UHFFFAOYSA-N
XLogP4.03
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide 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 3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide?
The IUPAC name of 3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide (CID 1288003) is 3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide?
The canonical SMILES for 3-chloro-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)c3cccc(Cl)c3)N1CC2.
What is the InChIKey of 3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide?
The InChIKey is IDCHNWYLAKJAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-29-19-10-14-8-9-26-21(25-31(27,28)17-5-3-4-16(23)11-17)7-6-15(13-24)22(26)18(14)12-20(19)30-2/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of 3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide?
3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide has a molecular weight of 457.94 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)benzenesulfonamide is sourced from PubChem (CID 1288003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).