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

C25H20N2O5S — CID 6768812

IUPAC4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
SMILESCc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(=O)O)cc3)c3ccccc3C2=O)cc1C
InChIInChI=1S/C25H20N2O5S/c1-15-7-10-18(13-16(15)2)26-23-14-22(20-5-3-4-6-21(20)24(23)28)27-33(31,32)19-11-8-17(9-12-19)25(29)30/h3-14,26H,1-2H3,(H,29,30)/b27-22-
InChIKeyYXXPFFCKLMYWLT-QYQHSDTDSA-N
MW460.51 g/mol
LogP4.37
Rot. Bonds5

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

4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid (PubChem CID 6768812) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
PubChem CID6768812
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
SMILESCc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(=O)O)cc3)c3ccccc3C2=O)cc1C
InChIInChI=1S/C25H20N2O5S/c1-15-7-10-18(13-16(15)2)26-23-14-22(20-5-3-4-6-21(20)24(23)28)27-33(31,32)19-11-8-17(9-12-19)25(29)30/h3-14,26H,1-2H3,(H,29,30)/b27-22-
InChIKeyYXXPFFCKLMYWLT-QYQHSDTDSA-N
XLogP4.37
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.37
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'}

Analyze 4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 3363104
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
4-ethyl-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3332874
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 992594
4-(3,4-dimethylanilino)benzoic acid
CID 62230347
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide
CID 2398579
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 40910726
methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
CID 3426626
methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
CID 4158663
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-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
The IUPAC name of 4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid (CID 6768812) is 4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid.
What is the SMILES notation for 4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
The canonical SMILES for 4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid is Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(=O)O)cc3)c3ccccc3C2=O)cc1C.
What is the InChIKey of 4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
The InChIKey is YXXPFFCKLMYWLT-QYQHSDTDSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-15-7-10-18(13-16(15)2)26-23-14-22(20-5-3-4-6-21(20)24(23)28)27-33(31,32)19-11-8-17(9-12-19)25(29)30/h3-14,26H,1-2H3,(H,29,30)/b27-22-.
What are the key properties of 4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid?
4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid has a molecular weight of 460.51 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid is sourced from PubChem (CID 6768812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).