4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid

C13H15NO5S — CID 43649099

IUPAC4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO5S/c15-12(7-9-5-6-20(18,19)8-9)14-11-3-1-10(2-4-11)13(16)17/h1-4,9H,5-8H2,(H,14,15)(H,16,17)
InChIKeyZOOXAXPMMXWNNH-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.15
Rot. Bonds4

About 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid

4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid (PubChem CID 43649099) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
PubChem CID43649099
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO5S/c15-12(7-9-5-6-20(18,19)8-9)14-11-3-1-10(2-4-11)13(16)17/h1-4,9H,5-8H2,(H,14,15)(H,16,17)
InChIKeyZOOXAXPMMXWNNH-UHFFFAOYSA-N
XLogP1.15
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 42335959
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid
CID 60749898
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
CID 7223083
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222844
N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 18590688
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]acetamide
CID 9474862

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid (CID 43649099) is 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid is O=C(CC1CCS(=O)(=O)C1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid?
The InChIKey is ZOOXAXPMMXWNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-12(7-9-5-6-20(18,19)8-9)14-11-3-1-10(2-4-11)13(16)17/h1-4,9H,5-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid?
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 43649099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).