2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

C17H16N2O2S — CID 3479951

IUPAC2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O2S/c1-19(2)15-10-8-14(9-11-15)12-17(13-18)22(20,21)16-6-4-3-5-7-16/h3-12H,1-2H3
InChIKeyAAUVHFGZCIDXOE-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.09
Rot. Bonds4

About 2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (PubChem CID 3479951) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
PubChem CID3479951
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O2S/c1-19(2)15-10-8-14(9-11-15)12-17(13-18)22(20,21)16-6-4-3-5-7-16/h3-12H,1-2H3
InChIKeyAAUVHFGZCIDXOE-UHFFFAOYSA-N
XLogP3.09
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (CID 3479951) is 2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is CN(C)c1ccc(C=C(C#N)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The InChIKey is AAUVHFGZCIDXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-19(2)15-10-8-14(9-11-15)12-17(13-18)22(20,21)16-6-4-3-5-7-16/h3-12H,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile has a molecular weight of 312.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 3479951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).