4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile

C12H10N2O2S — CID 68710149

IUPAC4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile
SMILESCS(=O)(=O)c1cccc(-c2c[nH]cc2C#N)c1
InChIInChI=1S/C12H10N2O2S/c1-17(15,16)11-4-2-3-9(5-11)12-8-14-7-10(12)6-13/h2-5,7-8,14H,1H3
InChIKeyBFORKGZJLNFDSR-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.96
Rot. Bonds2

About 4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile

4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile (PubChem CID 68710149) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile
PubChem CID68710149
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile
SMILESCS(=O)(=O)c1cccc(-c2c[nH]cc2C#N)c1
InChIInChI=1S/C12H10N2O2S/c1-17(15,16)11-4-2-3-9(5-11)12-8-14-7-10(12)6-13/h2-5,7-8,14H,1H3
InChIKeyBFORKGZJLNFDSR-UHFFFAOYSA-N
XLogP1.96
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile (CID 68710149) is 4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile is CS(=O)(=O)c1cccc(-c2c[nH]cc2C#N)c1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is BFORKGZJLNFDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-17(15,16)11-4-2-3-9(5-11)12-8-14-7-10(12)6-13/h2-5,7-8,14H,1H3.
What are the key properties of 4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile?
4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 246.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 68710149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).