3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide

C24H22N6O3S — CID 91483331

IUPAC3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILES[H]/N=C/C/C(=N\c1ccnc2ccccc12)c1nn(-c2cccc(S(=O)(=O)N(C)C)c2)ccc1=O
InChIInChI=1S/C24H22N6O3S/c1-29(2)34(32,33)18-7-5-6-17(16-18)30-15-12-23(31)24(28-30)22(10-13-25)27-21-11-14-26-20-9-4-3-8-19(20)21/h3-9,11-16,25H,10H2,1-2H3/b25-13+,27-22+
InChIKeyHJFUPJQQKPOMIB-UAWVNPCDSA-N
MW474.55 g/mol
LogP3.19
Rot. Bonds7

About 3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide

3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 91483331) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID91483331
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILES[H]/N=C/C/C(=N\c1ccnc2ccccc12)c1nn(-c2cccc(S(=O)(=O)N(C)C)c2)ccc1=O
InChIInChI=1S/C24H22N6O3S/c1-29(2)34(32,33)18-7-5-6-17(16-18)30-15-12-23(31)24(28-30)22(10-13-25)27-21-11-14-26-20-9-4-3-8-19(20)21/h3-9,11-16,25H,10H2,1-2H3/b25-13+,27-22+
InChIKeyHJFUPJQQKPOMIB-UAWVNPCDSA-N
XLogP3.19
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 91483331) is 3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide is [H]/N=C/C/C(=N\c1ccnc2ccccc12)c1nn(-c2cccc(S(=O)(=O)N(C)C)c2)ccc1=O.
What is the InChIKey of 3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HJFUPJQQKPOMIB-UAWVNPCDSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-29(2)34(32,33)18-7-5-6-17(16-18)30-15-12-23(31)24(28-30)22(10-13-25)27-21-11-14-26-20-9-4-3-8-19(20)21/h3-9,11-16,25H,10H2,1-2H3/b25-13+,27-22+.
What are the key properties of 3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide?
3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 474.55 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 91483331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).