(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

C23H17FN2O3S — CID 22524938

IUPAC(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCc1cccc(NC2=C/C(=N\S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1
InChIInChI=1S/C23H17FN2O3S/c1-15-5-4-6-17(13-15)25-22-14-21(19-7-2-3-8-20(19)23(22)27)26-30(28,29)18-11-9-16(24)10-12-18/h2-14,25H,1H3/b26-21+
InChIKeyMBCFJODJZRCWMS-YYADALCUSA-N
MW420.47 g/mol
LogP4.50
Rot. Bonds4

About (NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (PubChem CID 22524938) has the molecular formula C23H17FN2O3S and a molecular weight of 420.47 g/mol. Its IUPAC name is (NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
PubChem CID22524938
Molecular FormulaC23H17FN2O3S
Molecular Weight420.47 g/mol
Exact Mass420.09
IUPAC Name(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCc1cccc(NC2=C/C(=N\S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1
InChIInChI=1S/C23H17FN2O3S/c1-15-5-4-6-17(13-15)25-22-14-21(19-7-2-3-8-20(19)23(22)27)26-30(28,29)18-11-9-16(24)10-12-18/h2-14,25H,1H3/b26-21+
InChIKeyMBCFJODJZRCWMS-YYADALCUSA-N
XLogP4.50
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.50
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-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 3363104
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
4-[(Z)-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768812
2-(3-methylanilino)naphthalene-1,4-dione
CID 10515679
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 992594
3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
CID 5450096
N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide
CID 174136542
(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 6032979
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
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333

Frequently Asked Questions

What is the IUPAC name of (NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (CID 22524938) is (NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is Cc1cccc(NC2=C/C(=N\S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1.
What is the InChIKey of (NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The InChIKey is MBCFJODJZRCWMS-YYADALCUSA-N. The full InChI is InChI=1S/C23H17FN2O3S/c1-15-5-4-6-17(13-15)25-22-14-21(19-7-2-3-8-20(19)23(22)27)26-30(28,29)18-11-9-16(24)10-12-18/h2-14,25H,1H3/b26-21+.
What are the key properties of (NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide has a molecular weight of 420.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 22524938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).