(NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

C24H20N2O4S — CID 22524940

IUPAC(NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H20N2O4S/c1-2-16-7-13-19(14-8-16)31(29,30)26-22-15-23(25-17-9-11-18(27)12-10-17)24(28)21-6-4-3-5-20(21)22/h3-15,25,27H,2H2,1H3/b26-22+
InChIKeyGRBKSRVYRYYYRE-XTCLZLMSSA-N
MW432.50 g/mol
LogP4.32
Rot. Bonds5

About (NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

(NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (PubChem CID 22524940) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is (NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
PubChem CID22524940
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name(NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H20N2O4S/c1-2-16-7-13-19(14-8-16)31(29,30)26-22-15-23(25-17-9-11-18(27)12-10-17)24(28)21-6-4-3-5-20(21)22/h3-15,25,27H,2H2,1H3/b26-22+
InChIKeyGRBKSRVYRYYYRE-XTCLZLMSSA-N
XLogP4.32
TPSA95.83 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 ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 2391700
CID 2391700
N-(3-anilino-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide
CID 1184117
4-ethoxy-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3250380
N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3711743
4-methoxy-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 4130213
N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 4224502
4-[(E)-[3-(2-fluoroanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6023694
3-[[4-(4-Ethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
CID 1184133
(NE)-N-[3-(4-hydroxyanilino)-4-keto-1-naphthylidene]-4-methyl-benzenesulfonamide
CID 9661009
N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 992471
4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 1184125
3-[[4-(4-Methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
CID 1184128

Frequently Asked Questions

What is the IUPAC name of (NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (CID 22524940) is (NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of (NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The InChIKey is GRBKSRVYRYYYRE-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-2-16-7-13-19(14-8-16)31(29,30)26-22-15-23(25-17-9-11-18(27)12-10-17)24(28)21-6-4-3-5-20(21)22/h3-15,25,27H,2H2,1H3/b26-22+.
What are the key properties of (NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
(NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide has a molecular weight of 432.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 22524940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).