4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide

C12H15NO3S — CID 9442194

IUPAC4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO3S/c1-3-8-13-12(14)11-6-4-10(5-7-11)9-17(2,15)16/h3-7H,1,8-9H2,2H3,(H,13,14)
InChIKeyBJQOWDBHTKGPCH-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.15
Rot. Bonds5

About 4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide

4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide (PubChem CID 9442194) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide
PubChem CID9442194
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO3S/c1-3-8-13-12(14)11-6-4-10(5-7-11)9-17(2,15)16/h3-7H,1,8-9H2,2H3,(H,13,14)
InChIKeyBJQOWDBHTKGPCH-UHFFFAOYSA-N
XLogP1.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methylsulfonyl-N-prop-2-enylbenzamide
CID 9442193
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-prop-2-enylbenzamide
CID 53287988
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238598
N-[2-(ethylamino)-2-oxoethyl]-4-(methylsulfonylmethyl)benzamide
CID 9224687
N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide
CID 38449785
4-(125I)iodo-N-prop-2-enyl(125I)benzamide
CID 118652264
4-(methylsulfonylmethyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301361
N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide
CID 65031706
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-prop-2-enylbenzamide
CID 8621593
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 27648016
N-prop-2-enyl-4-(sulfamoylamino)benzamide
CID 112573721

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide?
The IUPAC name of 4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide (CID 9442194) is 4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide?
The canonical SMILES for 4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of 4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide?
The InChIKey is BJQOWDBHTKGPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-8-13-12(14)11-6-4-10(5-7-11)9-17(2,15)16/h3-7H,1,8-9H2,2H3,(H,13,14).
What are the key properties of 4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide?
4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide has a molecular weight of 253.32 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide is sourced from PubChem (CID 9442194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).