5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid

C11H12ClNO6S — CID 50894486

IUPAC5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid
SMILESCCS(=O)(=O)N(CC(=O)O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H12ClNO6S/c1-2-20(18,19)13(6-10(14)15)7-3-4-9(12)8(5-7)11(16)17/h3-5H,2,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyKFDVBZSAPSXJGH-UHFFFAOYSA-N
MW321.74 g/mol
LogP1.28
Rot. Bonds6

About 5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid

5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid (PubChem CID 50894486) has the molecular formula C11H12ClNO6S and a molecular weight of 321.74 g/mol. Its IUPAC name is 5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid
PubChem CID50894486
Molecular FormulaC11H12ClNO6S
Molecular Weight321.74 g/mol
Exact Mass321.01
IUPAC Name5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid
SMILESCCS(=O)(=O)N(CC(=O)O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H12ClNO6S/c1-2-20(18,19)13(6-10(14)15)7-3-4-9(12)8(5-7)11(16)17/h3-5H,2,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyKFDVBZSAPSXJGH-UHFFFAOYSA-N
XLogP1.28
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic 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

5-[carboxymethyl-(2,5-dichlorophenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894659
2-(4-chloro-N-propylsulfonylanilino)acetic acid
CID 28765789
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
2-(3-chloro-N-propylsulfonylanilino)acetic acid
CID 28765738
N-(4-chloro-3-methylphenyl)-N-(2-hydrazinyl-2-oxoethyl)ethanesulfonamide
CID 50895813
2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid
CID 63245476
2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid
CID 61456711
2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid
CID 63246191
2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid
CID 68618900
2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid
CID 88922466
2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309828
2-(3-chloro-4-methyl-N-propylanilino)acetic acid
CID 83561354

Frequently Asked Questions

What is the IUPAC name of 5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid (CID 50894486) is 5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid is CCS(=O)(=O)N(CC(=O)O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid?
The InChIKey is KFDVBZSAPSXJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO6S/c1-2-20(18,19)13(6-10(14)15)7-3-4-9(12)8(5-7)11(16)17/h3-5H,2,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid?
5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid has a molecular weight of 321.74 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid is sourced from PubChem (CID 50894486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).