4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid

C12H15FN2O5S — CID 79180390

IUPAC4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O5S/c1-14(2)11(16)7-15(3)21(19,20)10-5-4-8(12(17)18)6-9(10)13/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyAUXTYMSIOFYPPR-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.23
Rot. Bonds5

About 4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid

4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid (PubChem CID 79180390) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid
PubChem CID79180390
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O5S/c1-14(2)11(16)7-15(3)21(19,20)10-5-4-8(12(17)18)6-9(10)13/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyAUXTYMSIOFYPPR-UHFFFAOYSA-N
XLogP0.23
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid (CID 79180390) is 4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid is CN(C)C(=O)CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid?
The InChIKey is AUXTYMSIOFYPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-14(2)11(16)7-15(3)21(19,20)10-5-4-8(12(17)18)6-9(10)13/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid?
4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 79180390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).