N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

C24H20N2O4S — CID 46187764

IUPACN-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H20N2O4S/c1-15-12-16(2)14-17(13-15)25-21-22(26-31(29,30)18-8-4-3-5-9-18)24(28)20-11-7-6-10-19(20)23(21)27/h3-14,25-26H,1-2H3
InChIKeyPUQWEBBQCAJHCT-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.98
Rot. Bonds5

About N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 46187764) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID46187764
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC NameN-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H20N2O4S/c1-15-12-16(2)14-17(13-15)25-21-22(26-31(29,30)18-8-4-3-5-9-18)24(28)20-11-7-6-10-19(20)23(21)27/h3-14,25-26H,1-2H3
InChIKeyPUQWEBBQCAJHCT-UHFFFAOYSA-N
XLogP3.98
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943
4-(benzenesulfonamido)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 3385972
N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 10382740
N-(2,6-dibromo-4-methylphenyl)benzenesulfonamide
CID 60640316
2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 4040800
4-bromo-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25047150
3-chloro-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1400465
3-chloro-N-[6-(3,5-dimethylanilino)pyridazin-3-yl]benzenesulfonamide
CID 113046483
4-[(3,5-dimethylphenyl)sulfamoyl]-N-phenylbenzamide
CID 109061613
N-(3,5-dimethylphenyl)naphthalene-2-sulfonamide
CID 874153
5-(benzenesulfonamido)-2-chloro-N-(3,5-dimethylphenyl)benzamide
CID 28575633
4-(2-chlorophenyl)-N-(3-methylphenyl)benzenesulfonamide
CID 143959278

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 46187764) is N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is PUQWEBBQCAJHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-15-12-16(2)14-17(13-15)25-21-22(26-31(29,30)18-8-4-3-5-9-18)24(28)20-11-7-6-10-19(20)23(21)27/h3-14,25-26H,1-2H3.
What are the key properties of N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 432.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 46187764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).