3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine

C12H12N2O2S — CID 144646817

IUPAC3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine
SMILES[H]/N=C1\C(=C)C=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H12N2O2S/c1-9-3-5-11(6-4-9)17(15,16)14-8-7-10(2)12(14)13/h3-8,13H,2H2,1H3/b13-12+
InChIKeyAQKPJGNBSINVOJ-OUKQBFOZSA-N
MW248.31 g/mol
LogP2.05
Rot. Bonds2

About 3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine

3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine (PubChem CID 144646817) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine.

Molecular Properties

Compound Name3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine
PubChem CID144646817
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine
SMILES[H]/N=C1\C(=C)C=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H12N2O2S/c1-9-3-5-11(6-4-9)17(15,16)14-8-7-10(2)12(14)13/h3-8,13H,2H2,1H3/b13-12+
InChIKeyAQKPJGNBSINVOJ-OUKQBFOZSA-N
XLogP2.05
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine?
The IUPAC name of 3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine (CID 144646817) is 3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine.
What is the SMILES notation for 3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine?
The canonical SMILES for 3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine is [H]/N=C1\C(=C)C=CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine?
The InChIKey is AQKPJGNBSINVOJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-9-3-5-11(6-4-9)17(15,16)14-8-7-10(2)12(14)13/h3-8,13H,2H2,1H3/b13-12+.
What are the key properties of 3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine?
3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine has a molecular weight of 248.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine is sourced from PubChem (CID 144646817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).