4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate

C13H17BrFNO4S — CID 65380038

IUPAC4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate
SMILESCC(C)CC(C)OC(=O)c1cc(F)cc(S(N)(=O)=O)c1Br
InChIInChI=1S/C13H17BrFNO4S/c1-7(2)4-8(3)20-13(17)10-5-9(15)6-11(12(10)14)21(16,18)19/h5-8H,4H2,1-3H3,(H2,16,18,19)
InChIKeyACFLIQZCEASAIS-UHFFFAOYSA-N
MW382.25 g/mol
LogP2.83
Rot. Bonds5

About 4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate

4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate (PubChem CID 65380038) has the molecular formula C13H17BrFNO4S and a molecular weight of 382.25 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate
PubChem CID65380038
Molecular FormulaC13H17BrFNO4S
Molecular Weight382.25 g/mol
Exact Mass381.00
IUPAC Name4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate
SMILESCC(C)CC(C)OC(=O)c1cc(F)cc(S(N)(=O)=O)c1Br
InChIInChI=1S/C13H17BrFNO4S/c1-7(2)4-8(3)20-13(17)10-5-9(15)6-11(12(10)14)21(16,18)19/h5-8H,4H2,1-3H3,(H2,16,18,19)
InChIKeyACFLIQZCEASAIS-UHFFFAOYSA-N
XLogP2.83
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methylpentan-2-yl 2-bromo-5-fluoro-3-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

3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 63947582
2-bromo-5-fluoro-N-(2-methoxypropyl)-3-sulfamoylbenzamide
CID 102701174
2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 103715086
4-methylpentan-2-yl 2-fluoro-3-methyl-5-sulfamoylbenzoate
CID 81479999
2-bromo-5-fluoro-N-hexan-2-yl-3-sulfamoylbenzamide
CID 65387490
2-bromo-5-fluoro-N-(2-methylsulfinylpropyl)-3-sulfamoylbenzamide
CID 115764551
ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
2-bromo-5-fluoro-N-(3-methoxypropyl)-3-sulfamoylbenzamide
CID 63931433
2-bromo-N-(1-cyclopropylethyl)-5-fluoro-3-sulfamoylbenzamide
CID 63933111
4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate
CID 65398683
4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate
CID 65382054
4-methylpentan-2-yl 2-amino-5-bromobenzoate
CID 63540447

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
The IUPAC name of 4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate (CID 65380038) is 4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
The canonical SMILES for 4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate is CC(C)CC(C)OC(=O)c1cc(F)cc(S(N)(=O)=O)c1Br.
What is the InChIKey of 4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
The InChIKey is ACFLIQZCEASAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO4S/c1-7(2)4-8(3)20-13(17)10-5-9(15)6-11(12(10)14)21(16,18)19/h5-8H,4H2,1-3H3,(H2,16,18,19).
What are the key properties of 4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate has a molecular weight of 382.25 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate is sourced from PubChem (CID 65380038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).