phenacyl 4-methyl-3-sulfamoylbenzoate

C16H15NO5S — CID 805425

IUPACphenacyl 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(N)(=O)=O
InChIInChI=1S/C16H15NO5S/c1-11-7-8-13(9-15(11)23(17,20)21)16(19)22-10-14(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,20,21)
InChIKeyANJNGIFARUSGFT-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.68
Rot. Bonds5

About phenacyl 4-methyl-3-sulfamoylbenzoate

phenacyl 4-methyl-3-sulfamoylbenzoate (PubChem CID 805425) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is phenacyl 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Namephenacyl 4-methyl-3-sulfamoylbenzoate
PubChem CID805425
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Namephenacyl 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(N)(=O)=O
InChIInChI=1S/C16H15NO5S/c1-11-7-8-13(9-15(11)23(17,20)21)16(19)22-10-14(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,20,21)
InChIKeyANJNGIFARUSGFT-UHFFFAOYSA-N
XLogP1.68
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze phenacyl 4-methyl-3-sulfamoylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of phenacyl 4-methyl-3-sulfamoylbenzoate (CID 805425) is phenacyl 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for phenacyl 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for phenacyl 4-methyl-3-sulfamoylbenzoate is Cc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(N)(=O)=O.
What is the InChIKey of phenacyl 4-methyl-3-sulfamoylbenzoate?
The InChIKey is ANJNGIFARUSGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-11-7-8-13(9-15(11)23(17,20)21)16(19)22-10-14(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,20,21).
What are the key properties of phenacyl 4-methyl-3-sulfamoylbenzoate?
phenacyl 4-methyl-3-sulfamoylbenzoate has a molecular weight of 333.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 805425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).