2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid

C11H12Cl3NO4S — CID 70536672

IUPAC2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid
SMILESCCN(CC(Cl)Cl)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H12Cl3NO4S/c1-2-15(6-10(13)14)20(18,19)7-3-4-9(12)8(5-7)11(16)17/h3-5,10H,2,6H2,1H3,(H,16,17)
InChIKeyASEJOJBWHCEGDH-UHFFFAOYSA-N
MW360.65 g/mol
LogP2.85
Rot. Bonds6

About 2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid

2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid (PubChem CID 70536672) has the molecular formula C11H12Cl3NO4S and a molecular weight of 360.65 g/mol. Its IUPAC name is 2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid
PubChem CID70536672
Molecular FormulaC11H12Cl3NO4S
Molecular Weight360.65 g/mol
Exact Mass358.96
IUPAC Name2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid
SMILESCCN(CC(Cl)Cl)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H12Cl3NO4S/c1-2-15(6-10(13)14)20(18,19)7-3-4-9(12)8(5-7)11(16)17/h3-5,10H,2,6H2,1H3,(H,16,17)
InChIKeyASEJOJBWHCEGDH-UHFFFAOYSA-N
XLogP2.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.65
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[2,2-dichloroethyl(ethyl)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-5-(diethylsulfamoyl)benzoate
CID 4206054
2-chloro-5-[cyclobutylmethyl(ethyl)sulfamoyl]benzoic acid
CID 107397553
5-[ethyl(2-methylpropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 43273626
N-[(2R)-butan-2-yl]-2-chloro-5-(diethylsulfamoyl)benzamide
CID 2478774
5-[ethyl(2-methylpropyl)sulfamoyl]-2-fluorobenzoic acid
CID 43273627
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951203
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
2-chloro-5-(diethylsulfamoyl)-N-(3-methylbutyl)benzamide
CID 2677242
4-(diethylsulfamoyl)-2-hydroxybenzoic acid
CID 23009711
phenyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2668421
N-tert-butyl-2-chloro-5-(diethylsulfamoyl)benzamide
CID 2404438

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid (CID 70536672) is 2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid is CCN(CC(Cl)Cl)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid?
The InChIKey is ASEJOJBWHCEGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO4S/c1-2-15(6-10(13)14)20(18,19)7-3-4-9(12)8(5-7)11(16)17/h3-5,10H,2,6H2,1H3,(H,16,17).
What are the key properties of 2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid?
2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid has a molecular weight of 360.65 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 70536672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).