4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline

C26H21N3O2S — CID 58317784

IUPAC4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline
SMILESCS(=O)(=O)c1ccc(-c2nc3ccccc3n2-c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H21N3O2S/c1-32(30,31)23-17-11-19(12-18-23)26-28-24-9-5-6-10-25(24)29(26)22-15-13-21(14-16-22)27-20-7-3-2-4-8-20/h2-18,27H,1H3
InChIKeyQNOWFSKXVDSTEK-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.84
Rot. Bonds5

About 4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline

4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline (PubChem CID 58317784) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline.

Molecular Properties

Compound Name4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline
PubChem CID58317784
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline
SMILESCS(=O)(=O)c1ccc(-c2nc3ccccc3n2-c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H21N3O2S/c1-32(30,31)23-17-11-19(12-18-23)26-28-24-9-5-6-10-25(24)29(26)22-15-13-21(14-16-22)27-20-7-3-2-4-8-20/h2-18,27H,1H3
InChIKeyQNOWFSKXVDSTEK-UHFFFAOYSA-N
XLogP5.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline?
The IUPAC name of 4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline (CID 58317784) is 4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline.
What is the SMILES notation for 4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline?
The canonical SMILES for 4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline is CS(=O)(=O)c1ccc(-c2nc3ccccc3n2-c2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline?
The InChIKey is QNOWFSKXVDSTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-32(30,31)23-17-11-19(12-18-23)26-28-24-9-5-6-10-25(24)29(26)22-15-13-21(14-16-22)27-20-7-3-2-4-8-20/h2-18,27H,1H3.
What are the key properties of 4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline?
4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline has a molecular weight of 439.54 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline is sourced from PubChem (CID 58317784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).