2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile

C16H14N2O2S — CID 4558914

IUPAC2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile
SMILESCc1ccc(NC=C(C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O2S/c1-13-7-9-14(10-8-13)18-12-16(11-17)21(19,20)15-5-3-2-4-6-15/h2-10,12,18H,1H3
InChIKeyKGWNDNYWWSDMQJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.25
Rot. Bonds4

About 2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile

2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile (PubChem CID 4558914) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile
PubChem CID4558914
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile
SMILESCc1ccc(NC=C(C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O2S/c1-13-7-9-14(10-8-13)18-12-16(11-17)21(19,20)15-5-3-2-4-6-15/h2-10,12,18H,1H3
InChIKeyKGWNDNYWWSDMQJ-UHFFFAOYSA-N
XLogP3.25
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
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 2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile (CID 4558914) is 2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile is Cc1ccc(NC=C(C#N)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile?
The InChIKey is KGWNDNYWWSDMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-13-7-9-14(10-8-13)18-12-16(11-17)21(19,20)15-5-3-2-4-6-15/h2-10,12,18H,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile?
2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile has a molecular weight of 298.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 4558914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).