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

C23H17ClN2O4S — CID 4127027

IUPAC4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCOc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2C1=O
InChIInChI=1S/C23H17ClN2O4S/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
InChIKeyXAXMAJCIFKXXAA-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.72
Rot. Bonds5

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

4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (PubChem CID 4127027) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
PubChem CID4127027
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Name4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCOc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2C1=O
InChIInChI=1S/C23H17ClN2O4S/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
InChIKeyXAXMAJCIFKXXAA-UHFFFAOYSA-N
XLogP4.72
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.72
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-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (CID 4127027) is 4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is COc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2C1=O.
What is the InChIKey of 4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The InChIKey is XAXMAJCIFKXXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/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-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide has a molecular weight of 452.92 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 4127027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).