4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile

C13H13N3O2S — CID 79506485

IUPAC4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile
SMILESCc1nccn1CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13N3O2S/c1-11-15-6-7-16(11)8-9-19(17,18)13-4-2-12(10-14)3-5-13/h2-7H,8-9H2,1H3
InChIKeyFIEMIFXFGQLMJL-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.54
Rot. Bonds4

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

4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile (PubChem CID 79506485) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile
PubChem CID79506485
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile
SMILESCc1nccn1CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13N3O2S/c1-11-15-6-7-16(11)8-9-19(17,18)13-4-2-12(10-14)3-5-13/h2-7H,8-9H2,1H3
InChIKeyFIEMIFXFGQLMJL-UHFFFAOYSA-N
XLogP1.54
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile
CID 75432632
4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile
CID 54961145
1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile
CID 79605103
4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile
CID 43797892
5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide
CID 56790972
3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile
CID 114561547
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561532
4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline
CID 81190535
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]ethanamine
CID 81175865
4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 84590158
4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79593743

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile (CID 79506485) is 4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile is Cc1nccn1CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile?
The InChIKey is FIEMIFXFGQLMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-11-15-6-7-16(11)8-9-19(17,18)13-4-2-12(10-14)3-5-13/h2-7H,8-9H2,1H3.
What are the key properties of 4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile?
4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile has a molecular weight of 275.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79506485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).