(Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile

C15H12N2O2S — CID 93016519

IUPAC(Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C\c2cccnc2)cc1
InChIInChI=1S/C15H12N2O2S/c1-12-4-6-14(7-5-12)20(18,19)15(10-16)9-13-3-2-8-17-11-13/h2-9,11H,1H3/b15-9-
InChIKeyDQICACAYOYNJIG-DHDCSXOGSA-N
MW284.34 g/mol
LogP2.73
Rot. Bonds3

About (Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile

(Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile (PubChem CID 93016519) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is (Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile
PubChem CID93016519
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name(Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C\c2cccnc2)cc1
InChIInChI=1S/C15H12N2O2S/c1-12-4-6-14(7-5-12)20(18,19)15(10-16)9-13-3-2-8-17-11-13/h2-9,11H,1H3/b15-9-
InChIKeyDQICACAYOYNJIG-DHDCSXOGSA-N
XLogP2.73
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile?
The IUPAC name of (Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile (CID 93016519) is (Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C\c2cccnc2)cc1.
What is the InChIKey of (Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile?
The InChIKey is DQICACAYOYNJIG-DHDCSXOGSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-12-4-6-14(7-5-12)20(18,19)15(10-16)9-13-3-2-8-17-11-13/h2-9,11H,1H3/b15-9-.
What are the key properties of (Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile?
(Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile has a molecular weight of 284.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylphenyl)sulfonyl-3-pyridin-3-ylprop-2-enenitrile is sourced from PubChem (CID 93016519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).