N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide

C23H16Cl2N2O3S — CID 992594

IUPACN-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=C(Nc3cc(Cl)ccc3Cl)C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H16Cl2N2O3S/c1-14-6-9-16(10-7-14)31(29,30)27-20-13-22(23(28)18-5-3-2-4-17(18)20)26-21-12-15(24)8-11-19(21)25/h2-13,26H,1H3
InChIKeyCSPUQCZFJXWDCF-UHFFFAOYSA-N
MW471.37 g/mol
LogP5.67
Rot. Bonds4

About N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide

N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide (PubChem CID 992594) has the molecular formula C23H16Cl2N2O3S and a molecular weight of 471.37 g/mol. Its IUPAC name is N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
PubChem CID992594
Molecular FormulaC23H16Cl2N2O3S
Molecular Weight471.37 g/mol
Exact Mass470.03
IUPAC NameN-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=C(Nc3cc(Cl)ccc3Cl)C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H16Cl2N2O3S/c1-14-6-9-16(10-7-14)31(29,30)27-20-13-22(23(28)18-5-3-2-4-17(18)20)26-21-12-15(24)8-11-19(21)25/h2-13,26H,1H3
InChIKeyCSPUQCZFJXWDCF-UHFFFAOYSA-N
XLogP5.67
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 40910726
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
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 22524938
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
(NZ)-N-(3-anilino-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide
CID 5450080
(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
N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 3363104
4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768812
methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
CID 4158663

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide (CID 992594) is N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cc(Cl)ccc3Cl)C(=O)c3ccccc32)cc1.
What is the InChIKey of N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is CSPUQCZFJXWDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O3S/c1-14-6-9-16(10-7-14)31(29,30)27-20-13-22(23(28)18-5-3-2-4-17(18)20)26-21-12-15(24)8-11-19(21)25/h2-13,26H,1H3.
What are the key properties of N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 471.37 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 992594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).