2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid

C11H14ClNO6S — CID 78907701

IUPAC2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid
SMILESCOC(CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1)OC
InChIInChI=1S/C11H14ClNO6S/c1-18-10(19-2)6-13-20(16,17)7-3-4-9(12)8(5-7)11(14)15/h3-5,10,13H,6H2,1-2H3,(H,14,15)
InChIKeyHFSXDENMMYFGCB-UHFFFAOYSA-N
MW323.75 g/mol
LogP0.94
Rot. Bonds7

About 2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid

2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid (PubChem CID 78907701) has the molecular formula C11H14ClNO6S and a molecular weight of 323.75 g/mol. Its IUPAC name is 2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid
PubChem CID78907701
Molecular FormulaC11H14ClNO6S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid
SMILESCOC(CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1)OC
InChIInChI=1S/C11H14ClNO6S/c1-18-10(19-2)6-13-20(16,17)7-3-4-9(12)8(5-7)11(14)15/h3-5,10,13H,6H2,1-2H3,(H,14,15)
InChIKeyHFSXDENMMYFGCB-UHFFFAOYSA-N
XLogP0.94
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-chloro-5-(2,2-dimethoxyethylsulfamoyl)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

3,4-dichloro-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 3498417
2-chloro-5-(2-methoxyethoxysulfamoyl)benzoic acid
CID 82706672
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
2-chloro-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214152
2-chloro-5-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 60920912
2-chloro-5-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615359
2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid
CID 62667748
5-(2-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 102695710
2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43396102
2-iodo-5-(2-methoxypropylsulfamoyl)benzoic acid
CID 102695735
2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid
CID 104655035

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid (CID 78907701) is 2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid is COC(CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1)OC.
What is the InChIKey of 2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid?
The InChIKey is HFSXDENMMYFGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO6S/c1-18-10(19-2)6-13-20(16,17)7-3-4-9(12)8(5-7)11(14)15/h3-5,10,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid?
2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid has a molecular weight of 323.75 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 78907701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).