4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid

C24H18N2O5S — CID 6768805

IUPAC4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
SMILESCc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(=O)O)cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18N2O5S/c1-15-6-10-17(11-7-15)25-22-14-21(19-4-2-3-5-20(19)23(22)27)26-32(30,31)18-12-8-16(9-13-18)24(28)29/h2-14,25H,1H3,(H,28,29)/b26-21-
InChIKeyAODJVAGPWVODHD-QLYXXIJNSA-N
MW446.48 g/mol
LogP4.06
Rot. Bonds5

About 4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid

4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid (PubChem CID 6768805) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
PubChem CID6768805
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Name4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
SMILESCc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(=O)O)cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18N2O5S/c1-15-6-10-17(11-7-15)25-22-14-21(19-4-2-3-5-20(19)23(22)27)26-32(30,31)18-12-8-16(9-13-18)24(28)29/h2-14,25H,1H3,(H,28,29)/b26-21-
InChIKeyAODJVAGPWVODHD-QLYXXIJNSA-N
XLogP4.06
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
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

4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768812
4-ethyl-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3332874
N-[3-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
(NZ)-N-(3-anilino-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide
CID 5450080
N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide
CID 174136542
3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
CID 5450096
(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 6032979
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 992594
(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 22524938
N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 3363104
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768784

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
The IUPAC name of 4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid (CID 6768805) is 4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid.
What is the SMILES notation for 4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
The canonical SMILES for 4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid is Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(=O)O)cc3)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
The InChIKey is AODJVAGPWVODHD-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-15-6-10-17(11-7-15)25-22-14-21(19-4-2-3-5-20(19)23(22)27)26-32(30,31)18-12-8-16(9-13-18)24(28)29/h2-14,25H,1H3,(H,28,29)/b26-21-.
What are the key properties of 4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid has a molecular weight of 446.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid is sourced from PubChem (CID 6768805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).