3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate

C12H15BrFNO4S — CID 65380255

IUPAC3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
SMILESCC(C)CCOC(=O)c1cc(F)c(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H15BrFNO4S/c1-7(2)3-4-19-12(16)8-5-9(14)11(13)10(6-8)20(15,17)18/h5-7H,3-4H2,1-2H3,(H2,15,17,18)
InChIKeyGERLVDKEPLCIEG-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.44
Rot. Bonds5

About 3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate

3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate (PubChem CID 65380255) has the molecular formula C12H15BrFNO4S and a molecular weight of 368.22 g/mol. Its IUPAC name is 3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
PubChem CID65380255
Molecular FormulaC12H15BrFNO4S
Molecular Weight368.22 g/mol
Exact Mass366.99
IUPAC Name3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
SMILESCC(C)CCOC(=O)c1cc(F)c(Br)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H15BrFNO4S/c1-7(2)3-4-19-12(16)8-5-9(14)11(13)10(6-8)20(15,17)18/h5-7H,3-4H2,1-2H3,(H2,15,17,18)
InChIKeyGERLVDKEPLCIEG-UHFFFAOYSA-N
XLogP2.44
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxyethyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65381249
3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65382042
4-methylpentyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381677
4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
CID 65379865
4-bromo-N-butan-2-yl-3-fluoro-N-methyl-5-sulfamoylbenzamide
CID 65386993
4-bromo-N-ethyl-3-fluoro-5-sulfamoylbenzamide
CID 65374812
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
4-bromo-3-fluoro-N-(3-methylpentan-3-yl)-5-sulfamoylbenzamide
CID 106331541
4-bromo-N-(cyclopropylmethyl)-3-fluoro-5-sulfamoylbenzamide
CID 65373308
butyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295306
3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate
CID 65380854

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate?
The IUPAC name of 3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate (CID 65380255) is 3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for 3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for 3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate is CC(C)CCOC(=O)c1cc(F)c(Br)c(S(N)(=O)=O)c1.
What is the InChIKey of 3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate?
The InChIKey is GERLVDKEPLCIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO4S/c1-7(2)3-4-19-12(16)8-5-9(14)11(13)10(6-8)20(15,17)18/h5-7H,3-4H2,1-2H3,(H2,15,17,18).
What are the key properties of 3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate?
3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate has a molecular weight of 368.22 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 65380255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).