4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile

C20H14N4O2S — CID 71579418

IUPAC4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(-n4ccnc4)c(C#N)cnc3c2)cc1
InChIInChI=1S/C20H14N4O2S/c1-27(25,26)17-5-2-14(3-6-17)15-4-7-18-19(10-15)23-12-16(11-21)20(18)24-9-8-22-13-24/h2-10,12-13H,1H3
InChIKeyQPLVDTOZGCQPEP-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.36
Rot. Bonds3

About 4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile

4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile (PubChem CID 71579418) has the molecular formula C20H14N4O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile
PubChem CID71579418
Molecular FormulaC20H14N4O2S
Molecular Weight374.43 g/mol
Exact Mass374.08
IUPAC Name4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(-n4ccnc4)c(C#N)cnc3c2)cc1
InChIInChI=1S/C20H14N4O2S/c1-27(25,26)17-5-2-14(3-6-17)15-4-7-18-19(10-15)23-12-16(11-21)20(18)24-9-8-22-13-24/h2-10,12-13H,1H3
InChIKeyQPLVDTOZGCQPEP-UHFFFAOYSA-N
XLogP3.36
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile?
The IUPAC name of 4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile (CID 71579418) is 4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile?
The canonical SMILES for 4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile is CS(=O)(=O)c1ccc(-c2ccc3c(-n4ccnc4)c(C#N)cnc3c2)cc1.
What is the InChIKey of 4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile?
The InChIKey is QPLVDTOZGCQPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S/c1-27(25,26)17-5-2-14(3-6-17)15-4-7-18-19(10-15)23-12-16(11-21)20(18)24-9-8-22-13-24/h2-10,12-13H,1H3.
What are the key properties of 4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile?
4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile has a molecular weight of 374.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile is sourced from PubChem (CID 71579418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).