methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate

C16H15NO5S — CID 2192043

IUPACmethyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO5S/c1-22-16(19)12-7-9-13(10-8-12)17-15(18)11-23(20,21)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,18)
InChIKeyAYVXXVWCLLQGOK-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.89
Rot. Bonds5

About methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate

methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate (PubChem CID 2192043) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate
PubChem CID2192043
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Namemethyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO5S/c1-22-16(19)12-7-9-13(10-8-12)17-15(18)11-23(20,21)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,18)
InChIKeyAYVXXVWCLLQGOK-UHFFFAOYSA-N
XLogP1.89
TPSA89.54 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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate 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 methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate (CID 2192043) is methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate?
The InChIKey is AYVXXVWCLLQGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-22-16(19)12-7-9-13(10-8-12)17-15(18)11-23(20,21)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,18).
What are the key properties of methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate?
methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate has a molecular weight of 333.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(benzenesulfonyl)acetyl]amino]benzoate is sourced from PubChem (CID 2192043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).