4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile

C14H12N4O2S — CID 75432632

IUPAC4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile
SMILESN#CCc1nccn1CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H12N4O2S/c15-6-5-14-17-7-8-18(14)9-10-21(19,20)13-3-1-12(11-16)2-4-13/h1-4,7-8H,5,9-10H2
InChIKeyYFYUJBRKZHYONX-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.29
Rot. Bonds5

About 4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile

4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile (PubChem CID 75432632) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile
PubChem CID75432632
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile
SMILESN#CCc1nccn1CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H12N4O2S/c15-6-5-14-17-7-8-18(14)9-10-21(19,20)13-3-1-12(11-16)2-4-13/h1-4,7-8H,5,9-10H2
InChIKeyYFYUJBRKZHYONX-UHFFFAOYSA-N
XLogP1.29
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile (CID 75432632) is 4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile is N#CCc1nccn1CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile?
The InChIKey is YFYUJBRKZHYONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c15-6-5-14-17-7-8-18(14)9-10-21(19,20)13-3-1-12(11-16)2-4-13/h1-4,7-8H,5,9-10H2.
What are the key properties of 4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile?
4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile has a molecular weight of 300.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 75432632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).