5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid

C11H12ClFN2O5S — CID 43310943

IUPAC5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
SMILESCN(C)C(=O)CNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C11H12ClFN2O5S/c1-15(2)9(16)5-14-21(19,20)8-4-6(12)3-7(10(8)13)11(17)18/h3-4,14H,5H2,1-2H3,(H,17,18)
InChIKeyLMRAPCLPNAZGJX-UHFFFAOYSA-N
MW338.74 g/mol
LogP0.54
Rot. Bonds5

About 5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid

5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid (PubChem CID 43310943) has the molecular formula C11H12ClFN2O5S and a molecular weight of 338.74 g/mol. Its IUPAC name is 5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
PubChem CID43310943
Molecular FormulaC11H12ClFN2O5S
Molecular Weight338.74 g/mol
Exact Mass338.01
IUPAC Name5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
SMILESCN(C)C(=O)CNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C11H12ClFN2O5S/c1-15(2)9(16)5-14-21(19,20)8-4-6(12)3-7(10(8)13)11(17)18/h3-4,14H,5H2,1-2H3,(H,17,18)
InChIKeyLMRAPCLPNAZGJX-UHFFFAOYSA-N
XLogP0.54
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.74
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43514531
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65105646
5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid
CID 79538524
5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
CID 61044021
5-chloro-2-fluoro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120582
5-chloro-2-fluoro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 54876142
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
2-[(2-amino-5-chlorophenyl)sulfonylamino]-N,N-dimethylacetamide
CID 54888759
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid (CID 43310943) is 5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid is CN(C)C(=O)CNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid?
The InChIKey is LMRAPCLPNAZGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O5S/c1-15(2)9(16)5-14-21(19,20)8-4-6(12)3-7(10(8)13)11(17)18/h3-4,14H,5H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid?
5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid has a molecular weight of 338.74 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid is sourced from PubChem (CID 43310943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).