4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile

C26H24N4O2S — CID 10344044

IUPAC4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
SMILESCc1cc(NCc2cnc(C)n2Cc2ccc(C#N)cc2)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H24N4O2S/c1-19-14-23(12-13-26(19)33(31,32)25-6-4-3-5-7-25)29-17-24-16-28-20(2)30(24)18-22-10-8-21(15-27)9-11-22/h3-14,16,29H,17-18H2,1-2H3
InChIKeyBUKGDCHDYIJODA-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.86
Rot. Bonds7

About 4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile (PubChem CID 10344044) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
PubChem CID10344044
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
SMILESCc1cc(NCc2cnc(C)n2Cc2ccc(C#N)cc2)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H24N4O2S/c1-19-14-23(12-13-26(19)33(31,32)25-6-4-3-5-7-25)29-17-24-16-28-20(2)30(24)18-22-10-8-21(15-27)9-11-22/h3-14,16,29H,17-18H2,1-2H3
InChIKeyBUKGDCHDYIJODA-UHFFFAOYSA-N
XLogP4.86
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile (CID 10344044) is 4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile is Cc1cc(NCc2cnc(C)n2Cc2ccc(C#N)cc2)ccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The InChIKey is BUKGDCHDYIJODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-19-14-23(12-13-26(19)33(31,32)25-6-4-3-5-7-25)29-17-24-16-28-20(2)30(24)18-22-10-8-21(15-27)9-11-22/h3-14,16,29H,17-18H2,1-2H3.
What are the key properties of 4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile has a molecular weight of 456.57 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(benzenesulfonyl)-3-methylanilino]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10344044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).