3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile

C19H19N3O2S — CID 2925354

IUPAC3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile
SMILESCc1ccc(S(=O)(=O)CCc2nc3ccccc3n2CCC#N)cc1
InChIInChI=1S/C19H19N3O2S/c1-15-7-9-16(10-8-15)25(23,24)14-11-19-21-17-5-2-3-6-18(17)22(19)13-4-12-20/h2-3,5-10H,4,11,13-14H2,1H3
InChIKeyLBWBFOYVXRZDJB-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.27
Rot. Bonds6

About 3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile

3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile (PubChem CID 2925354) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile
PubChem CID2925354
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile
SMILESCc1ccc(S(=O)(=O)CCc2nc3ccccc3n2CCC#N)cc1
InChIInChI=1S/C19H19N3O2S/c1-15-7-9-16(10-8-15)25(23,24)14-11-19-21-17-5-2-3-6-18(17)22(19)13-4-12-20/h2-3,5-10H,4,11,13-14H2,1H3
InChIKeyLBWBFOYVXRZDJB-UHFFFAOYSA-N
XLogP3.27
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile (CID 2925354) is 3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile is Cc1ccc(S(=O)(=O)CCc2nc3ccccc3n2CCC#N)cc1.
What is the InChIKey of 3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile?
The InChIKey is LBWBFOYVXRZDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-15-7-9-16(10-8-15)25(23,24)14-11-19-21-17-5-2-3-6-18(17)22(19)13-4-12-20/h2-3,5-10H,4,11,13-14H2,1H3.
What are the key properties of 3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile?
3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile has a molecular weight of 353.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 2925354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).