3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile

C14H11N3O4S — CID 2819575

IUPAC3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile
SMILESCn1ccnc1S(=O)(=O)C(C#N)=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11N3O4S/c1-17-5-4-16-14(17)22(18,19)11(8-15)6-10-2-3-12-13(7-10)21-9-20-12/h2-7H,9H2,1H3
InChIKeyCLMKFIVUKZVYQS-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.49
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile

3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile (PubChem CID 2819575) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile
PubChem CID2819575
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile
SMILESCn1ccnc1S(=O)(=O)C(C#N)=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11N3O4S/c1-17-5-4-16-14(17)22(18,19)11(8-15)6-10-2-3-12-13(7-10)21-9-20-12/h2-7H,9H2,1H3
InChIKeyCLMKFIVUKZVYQS-UHFFFAOYSA-N
XLogP1.49
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile (CID 2819575) is 3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile is Cn1ccnc1S(=O)(=O)C(C#N)=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile?
The InChIKey is CLMKFIVUKZVYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-17-5-4-16-14(17)22(18,19)11(8-15)6-10-2-3-12-13(7-10)21-9-20-12/h2-7H,9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile?
3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile has a molecular weight of 317.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 2819575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).