2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate

C12H14FNO4S — CID 113246509

IUPAC2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)OCCC2CC2)c1
InChIInChI=1S/C12H14FNO4S/c13-11-4-3-9(19(14,16)17)7-10(11)12(15)18-6-5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H2,14,16,17)
InChIKeyPLYZTRYGPXNDLK-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.43
Rot. Bonds5

About 2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate

2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate (PubChem CID 113246509) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
PubChem CID113246509
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)OCCC2CC2)c1
InChIInChI=1S/C12H14FNO4S/c13-11-4-3-9(19(14,16)17)7-10(11)12(15)18-6-5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H2,14,16,17)
InChIKeyPLYZTRYGPXNDLK-UHFFFAOYSA-N
XLogP1.43
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
CID 103714125
2-cyclopropylethyl 2-methyl-5-sulfamoylbenzoate
CID 103714805
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
N-(cyclopropylmethyl)-2-fluoro-5-sulfamoylbenzamide
CID 60727294
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563381
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563378
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563376
2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 103715086
2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 106206911

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of 2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate (CID 113246509) is 2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for 2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for 2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(F)c(C(=O)OCCC2CC2)c1.
What is the InChIKey of 2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is PLYZTRYGPXNDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c13-11-4-3-9(19(14,16)17)7-10(11)12(15)18-6-5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H2,14,16,17).
What are the key properties of 2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate?
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 287.31 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 113246509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).