3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide

C28H29N3O4S — CID 4610801

IUPAC3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H29N3O4S/c1-5-30(6-2)36(34,35)23-11-9-10-21(17-23)29-18-26-24-12-7-8-13-25(24)27(32)31(28(26)33)22-15-14-19(3)20(4)16-22/h7-18,33H,5-6H2,1-4H3/b29-18+
InChIKeyIJMMMZCQFFKFTF-RDRPBHBLSA-N
MW503.62 g/mol
LogP5.09
Rot. Bonds7

About 3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide

3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide (PubChem CID 4610801) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide
PubChem CID4610801
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H29N3O4S/c1-5-30(6-2)36(34,35)23-11-9-10-21(17-23)29-18-26-24-12-7-8-13-25(24)27(32)31(28(26)33)22-15-14-19(3)20(4)16-22/h7-18,33H,5-6H2,1-4H3/b29-18+
InChIKeyIJMMMZCQFFKFTF-RDRPBHBLSA-N
XLogP5.09
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide (CID 4610801) is 3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)c1.
What is the InChIKey of 3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide?
The InChIKey is IJMMMZCQFFKFTF-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-5-30(6-2)36(34,35)23-11-9-10-21(17-23)29-18-26-24-12-7-8-13-25(24)27(32)31(28(26)33)22-15-14-19(3)20(4)16-22/h7-18,33H,5-6H2,1-4H3/b29-18+.
What are the key properties of 3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide?
3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide has a molecular weight of 503.62 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 4610801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).