2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid

C13H16ClNO4S — CID 104654355

IUPAC2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
SMILESC=C(C)CN(CC)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4S/c1-4-15(8-9(2)3)20(18,19)10-5-6-11(13(16)17)12(14)7-10/h5-7H,2,4,8H2,1,3H3,(H,16,17)
InChIKeyYMEQGHJRLFYTFC-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.62
Rot. Bonds6

About 2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid

2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid (PubChem CID 104654355) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
PubChem CID104654355
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
SMILESC=C(C)CN(CC)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4S/c1-4-15(8-9(2)3)20(18,19)10-5-6-11(13(16)17)12(14)7-10/h5-7H,2,4,8H2,1,3H3,(H,16,17)
InChIKeyYMEQGHJRLFYTFC-UHFFFAOYSA-N
XLogP2.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]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

2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 107090209
2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid
CID 107090087
4-(diethylsulfamoyl)-2-hydroxybenzoic acid
CID 23009711
2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid
CID 55153564
3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61112529
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)quinoline-6-sulfonamide
CID 43456823
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 107090333
3-amino-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61112335
4-amino-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 43119905
2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid
CID 70536672
4-[ethyl(2-methylprop-2-enyl)sulfamoyl]thiophene-2-carboxylic acid
CID 55150197
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 107089967

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid (CID 104654355) is 2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid is C=C(C)CN(CC)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid?
The InChIKey is YMEQGHJRLFYTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-4-15(8-9(2)3)20(18,19)10-5-6-11(13(16)17)12(14)7-10/h5-7H,2,4,8H2,1,3H3,(H,16,17).
What are the key properties of 2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid?
2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104654355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).