2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate

C12H12BrF2NO4S — CID 106207054

IUPAC2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1c(Br)cc(F)c(C(=O)OCCC2CC2)c1F
InChIInChI=1S/C12H12BrF2NO4S/c13-7-5-8(14)9(10(15)11(7)21(16,18)19)12(17)20-4-3-6-1-2-6/h5-6H,1-4H2,(H2,16,18,19)
InChIKeyOEGWGKAPHIQFBS-UHFFFAOYSA-N
MW384.20 g/mol
LogP2.33
Rot. Bonds5

About 2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate

2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate (PubChem CID 106207054) has the molecular formula C12H12BrF2NO4S and a molecular weight of 384.20 g/mol. Its IUPAC name is 2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate
PubChem CID106207054
Molecular FormulaC12H12BrF2NO4S
Molecular Weight384.20 g/mol
Exact Mass382.96
IUPAC Name2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1c(Br)cc(F)c(C(=O)OCCC2CC2)c1F
InChIInChI=1S/C12H12BrF2NO4S/c13-7-5-8(14)9(10(15)11(7)21(16,18)19)12(17)20-4-3-6-1-2-6/h5-6H,1-4H2,(H2,16,18,19)
InChIKeyOEGWGKAPHIQFBS-UHFFFAOYSA-N
XLogP2.33
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate?
The IUPAC name of 2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate (CID 106207054) is 2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate.
What is the SMILES notation for 2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate?
The canonical SMILES for 2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate is NS(=O)(=O)c1c(Br)cc(F)c(C(=O)OCCC2CC2)c1F.
What is the InChIKey of 2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate?
The InChIKey is OEGWGKAPHIQFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO4S/c13-7-5-8(14)9(10(15)11(7)21(16,18)19)12(17)20-4-3-6-1-2-6/h5-6H,1-4H2,(H2,16,18,19).
What are the key properties of 2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate?
2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate has a molecular weight of 384.20 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate is sourced from PubChem (CID 106207054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).