3-(2-but-3-enoxyethylsulfamoyl)benzoic acid

C13H17NO5S — CID 106395309

IUPAC3-(2-but-3-enoxyethylsulfamoyl)benzoic acid
SMILESC=CCCOCCNS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-2-3-8-19-9-7-14-20(17,18)12-6-4-5-11(10-12)13(15)16/h2,4-6,10,14H,1,3,7-9H2,(H,15,16)
InChIKeyKAKNDXZYDHVDCA-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.26
Rot. Bonds9

About 3-(2-but-3-enoxyethylsulfamoyl)benzoic acid

3-(2-but-3-enoxyethylsulfamoyl)benzoic acid (PubChem CID 106395309) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-(2-but-3-enoxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(2-but-3-enoxyethylsulfamoyl)benzoic acid
PubChem CID106395309
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-(2-but-3-enoxyethylsulfamoyl)benzoic acid
SMILESC=CCCOCCNS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-2-3-8-19-9-7-14-20(17,18)12-6-4-5-11(10-12)13(15)16/h2,4-6,10,14H,1,3,7-9H2,(H,15,16)
InChIKeyKAKNDXZYDHVDCA-UHFFFAOYSA-N
XLogP1.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-but-3-enoxyethylsulfamoyl)benzoic acid 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

3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
3-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83202394
3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
CID 106305240
3-(propylsulfamoyl)benzoic acid
CID 2442822
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide
CID 103854020
3-acetyl-N-(2-ethoxyethyl)benzenesulfonamide
CID 43591526
3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide
CID 106392666
N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 106402552
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
2-[2-[(3-carbamothioylphenyl)sulfonylamino]ethoxy]acetamide
CID 106237183

Frequently Asked Questions

What is the IUPAC name of 3-(2-but-3-enoxyethylsulfamoyl)benzoic acid?
The IUPAC name of 3-(2-but-3-enoxyethylsulfamoyl)benzoic acid (CID 106395309) is 3-(2-but-3-enoxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(2-but-3-enoxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(2-but-3-enoxyethylsulfamoyl)benzoic acid is C=CCCOCCNS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-but-3-enoxyethylsulfamoyl)benzoic acid?
The InChIKey is KAKNDXZYDHVDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-2-3-8-19-9-7-14-20(17,18)12-6-4-5-11(10-12)13(15)16/h2,4-6,10,14H,1,3,7-9H2,(H,15,16).
What are the key properties of 3-(2-but-3-enoxyethylsulfamoyl)benzoic acid?
3-(2-but-3-enoxyethylsulfamoyl)benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-3-enoxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 106395309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).