4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide

C17H13NO4S — CID 754023

IUPAC4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=CC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H13NO4S/c1-22-12-6-8-13(9-7-12)23(20,21)18-16-10-11-17(19)15-5-3-2-4-14(15)16/h2-11H,1H3
InChIKeyNMSBRWRKOJZTBU-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.63
Rot. Bonds3

About 4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide

4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide (PubChem CID 754023) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
PubChem CID754023
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=CC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H13NO4S/c1-22-12-6-8-13(9-7-12)23(20,21)18-16-10-11-17(19)15-5-3-2-4-14(15)16/h2-11H,1H3
InChIKeyNMSBRWRKOJZTBU-UHFFFAOYSA-N
XLogP2.63
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide (CID 754023) is 4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide is COc1ccc(S(=O)(=O)N=C2C=CC(=O)c3ccccc32)cc1.
What is the InChIKey of 4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide?
The InChIKey is NMSBRWRKOJZTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-22-12-6-8-13(9-7-12)23(20,21)18-16-10-11-17(19)15-5-3-2-4-14(15)16/h2-11H,1H3.
What are the key properties of 4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide?
4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide has a molecular weight of 327.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 754023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).