N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide

C20H16N2O5S — CID 75366560

IUPACN-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
SMILESCc1cc(O)ccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIInChI=1S/C20H16N2O5S/c1-11-10-12(23)6-8-16(11)21-28(26,27)17-9-7-15-18-13(17)4-3-5-14(18)19(24)22(2)20(15)25/h3-10,21,23H,1-2H3
InChIKeyWSDLBJCEHWUYNT-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.88
Rot. Bonds3

About N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide

N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide (PubChem CID 75366560) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
PubChem CID75366560
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC NameN-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
SMILESCc1cc(O)ccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIInChI=1S/C20H16N2O5S/c1-11-10-12(23)6-8-16(11)21-28(26,27)17-9-7-15-18-13(17)4-3-5-14(18)19(24)22(2)20(15)25/h3-10,21,23H,1-2H3
InChIKeyWSDLBJCEHWUYNT-UHFFFAOYSA-N
XLogP2.88
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-naphthalen-2-yl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
CID 75366563
4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
CID 166212231
N-(3,5-dimethylphenyl)-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 15944488
N-(2-chlorophenyl)-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 15944578
N-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 100820383
N-(2,4-dimethylphenyl)-1,2-dihydroacenaphthylene-5-sulfonamide
CID 100820567
1-ethyl-2-oxo-N-(2,4,6-trimethylphenyl)benzo[cd]indole-6-sulfonamide
CID 15944491
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
4-chloro-N-(4-hydroxy-2-methylphenyl)-1-methylpyrazole-5-sulfonamide
CID 106147360
N-(2-chloro-4-methylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 134025383
N-[2-(2-hydroxyphenyl)ethyl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 167890909
6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1H-indole-3-carboxylic acid
CID 166181631

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
The IUPAC name of N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide (CID 75366560) is N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide.
What is the SMILES notation for N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
The canonical SMILES for N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide is Cc1cc(O)ccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N(C)C2=O.
What is the InChIKey of N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
The InChIKey is WSDLBJCEHWUYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-11-10-12(23)6-8-16(11)21-28(26,27)17-9-7-15-18-13(17)4-3-5-14(18)19(24)22(2)20(15)25/h3-10,21,23H,1-2H3.
What are the key properties of N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide has a molecular weight of 396.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylphenyl)-2-methyl-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide is sourced from PubChem (CID 75366560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).