tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate

C12H16FNO4S — CID 65382650

IUPACtert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
SMILESCc1c(F)cc(C(=O)OC(C)(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C12H16FNO4S/c1-7-9(13)5-8(6-10(7)19(14,16)17)11(15)18-12(2,3)4/h5-6H,1-4H3,(H2,14,16,17)
InChIKeyAJPOQHHFVYGHPW-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate

tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate (PubChem CID 65382650) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
PubChem CID65382650
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Nametert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
SMILESCc1c(F)cc(C(=O)OC(C)(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C12H16FNO4S/c1-7-9(13)5-8(6-10(7)19(14,16)17)11(15)18-12(2,3)4/h5-6H,1-4H3,(H2,14,16,17)
InChIKeyAJPOQHHFVYGHPW-UHFFFAOYSA-N
XLogP1.74
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate 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

tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65382033
cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381640
4-methylpentyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381677
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446
3-fluoro-4-methyl-N-(3-methylbutan-2-yl)-5-sulfamoylbenzamide
CID 65374852
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
tert-butyl 5-methyl-4-sulfamoylfuran-2-carboxylate
CID 65382030
tert-butyl 5-methyl-2-sulfamoylbenzoate
CID 141088052
tert-butyl 4-ethoxy-3-sulfamoylbenzoate
CID 65380420
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate?
The IUPAC name of tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate (CID 65382650) is tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate?
The canonical SMILES for tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate is Cc1c(F)cc(C(=O)OC(C)(C)C)cc1S(N)(=O)=O.
What is the InChIKey of tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate?
The InChIKey is AJPOQHHFVYGHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-7-9(13)5-8(6-10(7)19(14,16)17)11(15)18-12(2,3)4/h5-6H,1-4H3,(H2,14,16,17).
What are the key properties of tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate?
tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate has a molecular weight of 289.33 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 65382650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).