2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid

C13H16FNO5S — CID 81426868

IUPAC2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid
SMILESCNC(=O)CCCS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C13H16FNO5S/c1-8-6-9(7-10(12(8)14)13(17)18)21(19,20)5-3-4-11(16)15-2/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyODRBPBLZSSPHHY-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.13
Rot. Bonds6

About 2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid

2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid (PubChem CID 81426868) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid
PubChem CID81426868
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid
SMILESCNC(=O)CCCS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C13H16FNO5S/c1-8-6-9(7-10(12(8)14)13(17)18)21(19,20)5-3-4-11(16)15-2/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyODRBPBLZSSPHHY-UHFFFAOYSA-N
XLogP1.13
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic 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-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
CID 81434807
2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616539
2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
CID 81426865
5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81426384
2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
CID 81435096
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
4-(4-amino-2-methylphenyl)sulfonyl-N-methylbutanamide
CID 81192660
2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297993
5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81426683

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid (CID 81426868) is 2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid is CNC(=O)CCCS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid?
The InChIKey is ODRBPBLZSSPHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8-6-9(7-10(12(8)14)13(17)18)21(19,20)5-3-4-11(16)15-2/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid?
2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid is sourced from PubChem (CID 81426868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).