N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide

C25H18N2O4S — CID 3549424

IUPACN-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)cc1
InChIInChI=1S/C25H18N2O4S/c1-16-8-14-20(15-9-16)32(30,31)26-18-10-12-19(13-11-18)27-24(28)21-6-2-4-17-5-3-7-22(23(17)21)25(27)29/h2-15,26H,1H3
InChIKeyCETMDEAHTZMBGH-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.75
Rot. Bonds4

About N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide

N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 3549424) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID3549424
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC NameN-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)cc1
InChIInChI=1S/C25H18N2O4S/c1-16-8-14-20(15-9-16)32(30,31)26-18-10-12-19(13-11-18)27-24(28)21-6-2-4-17-5-3-7-22(23(17)21)25(27)29/h2-15,26H,1H3
InChIKeyCETMDEAHTZMBGH-UHFFFAOYSA-N
XLogP4.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Brilliant sulfaflavine
CID 23678860
4-(1,3-Dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide
CID 1124687
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(4-aminophenyl)-
CID 564913
N-(4-sulfamoylphenyl)naphthalene-1-carboxamide
CID 788220
N-[4-(acetylsulfamoyl)phenyl]naphthalene-1-carboxamide
CID 1221316
1,3-Benzenedicarboxamide, N1,N3-bis(3-methylphenyl)-5-[[(3-methylphenyl)amino]sulfonyl]-
CID 155460838
N-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N,4-dimethylbenzenesulfonamide
CID 1306134
N-(3,4-dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonamide
CID 2139897
15-[4-(Dimethylamino)phenyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 9998978
4-[5,7,12,14-Tetraoxo-13-(4-sulfamoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonamide
CID 21240387
N-(6-oxo-5H-phenanthridin-2-yl)benzenesulfonamide
CID 16728036
4-tert-butyl-N-(6-oxo-5H-phenanthridin-2-yl)benzenesulfonamide
CID 155521991

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide (CID 3549424) is N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)cc1.
What is the InChIKey of N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is CETMDEAHTZMBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4S/c1-16-8-14-20(15-9-16)32(30,31)26-18-10-12-19(13-11-18)27-24(28)21-6-2-4-17-5-3-7-22(23(17)21)25(27)29/h2-15,26H,1H3.
What are the key properties of N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide?
N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3549424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).