2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one

C19H15NO3S — CID 3457319

IUPAC2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one
SMILESCc1ccc(S(=O)(=O)C2=C/C(=N/c3ccccc3)C=CC2=O)cc1
InChIInChI=1S/C19H15NO3S/c1-14-7-10-17(11-8-14)24(22,23)19-13-16(9-12-18(19)21)20-15-5-3-2-4-6-15/h2-13H,1H3/b20-16+
InChIKeyMPTQAEVZWDYWNG-CAPFRKAQSA-N
MW337.40 g/mol
LogP3.56
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one

2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one (PubChem CID 3457319) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one
PubChem CID3457319
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one
SMILESCc1ccc(S(=O)(=O)C2=C/C(=N/c3ccccc3)C=CC2=O)cc1
InChIInChI=1S/C19H15NO3S/c1-14-7-10-17(11-8-14)24(22,23)19-13-16(9-12-18(19)21)20-15-5-3-2-4-6-15/h2-13H,1H3/b20-16+
InChIKeyMPTQAEVZWDYWNG-CAPFRKAQSA-N
XLogP3.56
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400368
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one
CID 12612114
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
[3-(4-methylphenyl)sulfonylphenyl]-phenyldiazene
CID 162399692
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
ethane;4-phenyliminocyclohexa-2,5-dien-1-one
CID 91171720
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one (CID 3457319) is 2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one is Cc1ccc(S(=O)(=O)C2=C/C(=N/c3ccccc3)C=CC2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one?
The InChIKey is MPTQAEVZWDYWNG-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-14-7-10-17(11-8-14)24(22,23)19-13-16(9-12-18(19)21)20-15-5-3-2-4-6-15/h2-13H,1H3/b20-16+.
What are the key properties of 2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one?
2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one has a molecular weight of 337.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 3457319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).