1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile

C18H16N2O3S — CID 141182452

IUPAC1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCS(=O)(=O)C1(C#N)C=CC(C2=CC(=O)N(c3ccccc3)C2)=CC1
InChIInChI=1S/C18H16N2O3S/c1-24(22,23)18(13-19)9-7-14(8-10-18)15-11-17(21)20(12-15)16-5-3-2-4-6-16/h2-9,11H,10,12H2,1H3
InChIKeyWLSJFIORTDRPQJ-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.15
Rot. Bonds3

About 1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile

1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 141182452) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID141182452
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCS(=O)(=O)C1(C#N)C=CC(C2=CC(=O)N(c3ccccc3)C2)=CC1
InChIInChI=1S/C18H16N2O3S/c1-24(22,23)18(13-19)9-7-14(8-10-18)15-11-17(21)20(12-15)16-5-3-2-4-6-16/h2-9,11H,10,12H2,1H3
InChIKeyWLSJFIORTDRPQJ-UHFFFAOYSA-N
XLogP2.15
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile (CID 141182452) is 1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile is CS(=O)(=O)C1(C#N)C=CC(C2=CC(=O)N(c3ccccc3)C2)=CC1.
What is the InChIKey of 1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is WLSJFIORTDRPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-24(22,23)18(13-19)9-7-14(8-10-18)15-11-17(21)20(12-15)16-5-3-2-4-6-16/h2-9,11H,10,12H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile?
1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 340.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(5-oxo-1-phenyl-2H-pyrrol-3-yl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 141182452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).