4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

C23H17FN2O4S — CID 5215207

IUPAC4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCOc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2C1=O
InChIInChI=1S/C23H17FN2O4S/c1-30-22-9-5-4-8-19(22)25-21-14-20(17-6-2-3-7-18(17)23(21)27)26-31(28,29)16-12-10-15(24)11-13-16/h2-14,25H,1H3
InChIKeyPUWSYMXHVOTYSH-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.20
Rot. Bonds5

About 4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (PubChem CID 5215207) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
PubChem CID5215207
Molecular FormulaC23H17FN2O4S
Molecular Weight436.46 g/mol
Exact Mass436.09
IUPAC Name4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCOc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2C1=O
InChIInChI=1S/C23H17FN2O4S/c1-30-22-9-5-4-8-19(22)25-21-14-20(17-6-2-3-7-18(17)23(21)27)26-31(28,29)16-12-10-15(24)11-13-16/h2-14,25H,1H3
InChIKeyPUWSYMXHVOTYSH-UHFFFAOYSA-N
XLogP4.20
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (CID 5215207) is 4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is COc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2C1=O.
What is the InChIKey of 4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The InChIKey is PUWSYMXHVOTYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c1-30-22-9-5-4-8-19(22)25-21-14-20(17-6-2-3-7-18(17)23(21)27)26-31(28,29)16-12-10-15(24)11-13-16/h2-14,25H,1H3.
What are the key properties of 4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide has a molecular weight of 436.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 5215207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).