2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile

C19H16N2O2S — CID 71714351

IUPAC2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIInChI=1S/C19H16N2O2S/c1-14-16(13-20)12-19(21(14)17-6-4-3-5-7-17)15-8-10-18(11-9-15)24(2,22)23/h3-12H,1-2H3
InChIKeySNUBEPJZUOUKOX-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.73
Rot. Bonds3

About 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile

2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile (PubChem CID 71714351) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile
PubChem CID71714351
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIInChI=1S/C19H16N2O2S/c1-14-16(13-20)12-19(21(14)17-6-4-3-5-7-17)15-8-10-18(11-9-15)24(2,22)23/h3-12H,1-2H3
InChIKeySNUBEPJZUOUKOX-UHFFFAOYSA-N
XLogP3.73
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile?
The IUPAC name of 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile (CID 71714351) is 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile is Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1.
What is the InChIKey of 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile?
The InChIKey is SNUBEPJZUOUKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-14-16(13-20)12-19(21(14)17-6-4-3-5-7-17)15-8-10-18(11-9-15)24(2,22)23/h3-12H,1-2H3.
What are the key properties of 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile?
2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile has a molecular weight of 336.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 71714351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).