butyl 2-fluoro-5-(methylsulfamoyl)benzoate

C12H16FNO4S — CID 18169512

IUPACbutyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCCCCOC(=O)c1cc(S(=O)(=O)NC)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-3-4-7-18-12(15)10-8-9(5-6-11(10)13)19(16,17)14-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyPDFDIYBAHONBHJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.69
Rot. Bonds6

About butyl 2-fluoro-5-(methylsulfamoyl)benzoate

butyl 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 18169512) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is butyl 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Namebutyl 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID18169512
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Namebutyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCCCCOC(=O)c1cc(S(=O)(=O)NC)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-3-4-7-18-12(15)10-8-9(5-6-11(10)13)19(16,17)14-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyPDFDIYBAHONBHJ-UHFFFAOYSA-N
XLogP1.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 34876926
(4-chlorophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125487
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308
(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 46663557
3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 43056408
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
[2-(2-methylpropylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085309
[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085306
(5-chloro-2-methoxyphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125528
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202293
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 30272893

Frequently Asked Questions

What is the IUPAC name of butyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of butyl 2-fluoro-5-(methylsulfamoyl)benzoate (CID 18169512) is butyl 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for butyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for butyl 2-fluoro-5-(methylsulfamoyl)benzoate is CCCCOC(=O)c1cc(S(=O)(=O)NC)ccc1F.
What is the InChIKey of butyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is PDFDIYBAHONBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-3-4-7-18-12(15)10-8-9(5-6-11(10)13)19(16,17)14-2/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of butyl 2-fluoro-5-(methylsulfamoyl)benzoate?
butyl 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 289.33 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 18169512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).