4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

C13H11NO3S — CID 5237234

IUPAC4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=CC(=O)C=C2)cc1
InChIInChI=1S/C13H11NO3S/c1-10-2-8-13(9-3-10)18(16,17)14-11-4-6-12(15)7-5-11/h2-9H,1H3
InChIKeyXJAHYKDHXYQYIH-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.82
Rot. Bonds2

About 4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 5237234) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID5237234
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=CC(=O)C=C2)cc1
InChIInChI=1S/C13H11NO3S/c1-10-2-8-13(9-3-10)18(16,17)14-11-4-6-12(15)7-5-11/h2-9H,1H3
InChIKeyXJAHYKDHXYQYIH-UHFFFAOYSA-N
XLogP1.82
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 5237234) is 4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2C=CC(=O)C=C2)cc1.
What is the InChIKey of 4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is XJAHYKDHXYQYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-10-2-8-13(9-3-10)18(16,17)14-11-4-6-12(15)7-5-11/h2-9H,1H3.
What are the key properties of 4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 261.30 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 5237234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).