3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid

C12H14FNO5S — CID 79187231

IUPAC3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H14FNO5S/c1-7(2)14-11(15)6-20(18,19)10-4-3-8(12(16)17)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLEOVZWCPEDUPJQ-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.82
Rot. Bonds5

About 3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid

3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid (PubChem CID 79187231) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
PubChem CID79187231
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H14FNO5S/c1-7(2)14-11(15)6-20(18,19)10-4-3-8(12(16)17)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLEOVZWCPEDUPJQ-UHFFFAOYSA-N
XLogP0.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]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

4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid
CID 79187164
3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid
CID 79186797
3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid
CID 106726683
2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 43323433
3-(4-amino-2-fluorophenyl)sulfonyl-N-propan-2-ylpropanamide
CID 81192554
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 79186791
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
3-fluoro-4-[(2-hydroxy-3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 107216404
3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
CID 106348582
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
3-fluoro-4-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79187649
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The IUPAC name of 3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid (CID 79187231) is 3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The canonical SMILES for 3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid is CC(C)NC(=O)CS(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The InChIKey is LEOVZWCPEDUPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-7(2)14-11(15)6-20(18,19)10-4-3-8(12(16)17)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid has a molecular weight of 303.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid is sourced from PubChem (CID 79187231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).