N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide

C25H22N2O4S — CID 3363104

IUPACN-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O4S/c1-16-8-9-18(14-17(16)2)26-24-15-23(21-6-4-5-7-22(21)25(24)28)27-32(29,30)20-12-10-19(31-3)11-13-20/h4-15,26H,1-3H3
InChIKeyQKJYNEKMXWUKDX-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.68
Rot. Bonds5

About N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide

N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide (PubChem CID 3363104) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
PubChem CID3363104
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC NameN-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O4S/c1-16-8-9-18(14-17(16)2)26-24-15-23(21-6-4-5-7-22(21)25(24)28)27-32(29,30)20-12-10-19(31-3)11-13-20/h4-15,26H,1-3H3
InChIKeyQKJYNEKMXWUKDX-UHFFFAOYSA-N
XLogP4.68
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 22524938
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide
CID 174136542
methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
CID 4158663
(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 21236165
(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 6032979
methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
CID 3426626
(NZ)-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 146210091
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1383356
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 40910726
3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
CID 5450096

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide (CID 3363104) is N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1.
What is the InChIKey of N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
The InChIKey is QKJYNEKMXWUKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-16-8-9-18(14-17(16)2)26-24-15-23(21-6-4-5-7-22(21)25(24)28)27-32(29,30)20-12-10-19(31-3)11-13-20/h4-15,26H,1-3H3.
What are the key properties of N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 3363104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).