(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate

C15H13BrFNO4S — CID 46663557

IUPAC(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrFNO4S/c1-18-23(20,21)12-6-7-14(17)13(8-12)15(19)22-9-10-2-4-11(16)5-3-10/h2-8,18H,9H2,1H3
InChIKeySOIMRTWCRLTOKC-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.85
Rot. Bonds5

About (4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate

(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 46663557) has the molecular formula C15H13BrFNO4S and a molecular weight of 402.24 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID46663557
Molecular FormulaC15H13BrFNO4S
Molecular Weight402.24 g/mol
Exact Mass400.97
IUPAC Name(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrFNO4S/c1-18-23(20,21)12-6-7-14(17)13(8-12)15(19)22-9-10-2-4-11(16)5-3-10/h2-8,18H,9H2,1H3
InChIKeySOIMRTWCRLTOKC-UHFFFAOYSA-N
XLogP2.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125487
(4-bromophenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670152
butyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18169512
(5-chloro-2-methoxyphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125528
(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498167
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 30272893
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125497
(2-methoxy-5-methylphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125525
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308
[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 34876926
(4-bromophenyl)methyl 2-fluorobenzoate
CID 2347288
[2-(2-methylpropylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085309

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of (4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate (CID 46663557) is (4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for (4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for (4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OCc2ccc(Br)cc2)c1.
What is the InChIKey of (4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is SOIMRTWCRLTOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO4S/c1-18-23(20,21)12-6-7-14(17)13(8-12)15(19)22-9-10-2-4-11(16)5-3-10/h2-8,18H,9H2,1H3.
What are the key properties of (4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 402.24 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 46663557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).