2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile

C12H11N3O2S — CID 70038414

IUPAC2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2cnc(CC#N)c2)cc1
InChIInChI=1S/C12H11N3O2S/c1-10-2-4-12(5-3-10)18(16,17)15-8-11(6-7-13)14-9-15/h2-5,8-9H,6H2,1H3
InChIKeyCGAQDRKGQPNVCG-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.49
Rot. Bonds3

About 2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile

2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile (PubChem CID 70038414) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile
PubChem CID70038414
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2cnc(CC#N)c2)cc1
InChIInChI=1S/C12H11N3O2S/c1-10-2-4-12(5-3-10)18(16,17)15-8-11(6-7-13)14-9-15/h2-5,8-9H,6H2,1H3
InChIKeyCGAQDRKGQPNVCG-UHFFFAOYSA-N
XLogP1.49
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile (CID 70038414) is 2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile is Cc1ccc(S(=O)(=O)n2cnc(CC#N)c2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile?
The InChIKey is CGAQDRKGQPNVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-10-2-4-12(5-3-10)18(16,17)15-8-11(6-7-13)14-9-15/h2-5,8-9H,6H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile?
2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile has a molecular weight of 261.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile is sourced from PubChem (CID 70038414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).