2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate

C12H13BrFNO4S — CID 103715086

IUPAC2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(F)cc(C(=O)OCCC2CC2)c1Br
InChIInChI=1S/C12H13BrFNO4S/c13-11-9(12(16)19-4-3-7-1-2-7)5-8(14)6-10(11)20(15,17)18/h5-7H,1-4H2,(H2,15,17,18)
InChIKeyDLWBKBWHGPAWJE-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.19
Rot. Bonds5

About 2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate

2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate (PubChem CID 103715086) has the molecular formula C12H13BrFNO4S and a molecular weight of 366.21 g/mol. Its IUPAC name is 2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
PubChem CID103715086
Molecular FormulaC12H13BrFNO4S
Molecular Weight366.21 g/mol
Exact Mass364.97
IUPAC Name2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(F)cc(C(=O)OCCC2CC2)c1Br
InChIInChI=1S/C12H13BrFNO4S/c13-11-9(12(16)19-4-3-7-1-2-7)5-8(14)6-10(11)20(15,17)18/h5-7H,1-4H2,(H2,15,17,18)
InChIKeyDLWBKBWHGPAWJE-UHFFFAOYSA-N
XLogP2.19
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethylbutyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 63947582
2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 106206963
2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
CID 103714125
2-cyclopropylethyl 2,4-dimethyl-5-sulfamoylbenzoate
CID 103715072
4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 65380038
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
CID 113246509
2-bromo-N-cyclopropyl-5-fluoro-N-methyl-3-sulfamoylbenzamide
CID 63930591
2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate
CID 106207054
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)-3-sulfamoylbenzamide
CID 63932911
2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 63929752
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
2-bromo-5-fluoro-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 63933947

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
The IUPAC name of 2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate (CID 103715086) is 2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate.
What is the SMILES notation for 2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
The canonical SMILES for 2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate is NS(=O)(=O)c1cc(F)cc(C(=O)OCCC2CC2)c1Br.
What is the InChIKey of 2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
The InChIKey is DLWBKBWHGPAWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4S/c13-11-9(12(16)19-4-3-7-1-2-7)5-8(14)6-10(11)20(15,17)18/h5-7H,1-4H2,(H2,15,17,18).
What are the key properties of 2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate?
2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate has a molecular weight of 366.21 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate is sourced from PubChem (CID 103715086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).