(4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate

C16H15BrFNO4S — CID 16594825

IUPAC(4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)Oc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H15BrFNO4S/c1-10(2)19-24(21,22)13-6-3-11(4-7-13)16(20)23-15-8-5-12(17)9-14(15)18/h3-10,19H,1-2H3
InChIKeyJOAWMHITMNOQPW-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.49
Rot. Bonds5

About (4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate

(4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate (PubChem CID 16594825) has the molecular formula C16H15BrFNO4S and a molecular weight of 416.27 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate
PubChem CID16594825
Molecular FormulaC16H15BrFNO4S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Name(4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)Oc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H15BrFNO4S/c1-10(2)19-24(21,22)13-6-3-11(4-7-13)16(20)23-15-8-5-12(17)9-14(15)18/h3-10,19H,1-2H3
InChIKeyJOAWMHITMNOQPW-UHFFFAOYSA-N
XLogP3.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 16592113
(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 18134771
(3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 55642965
(2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10788733
N-(4-bromo-2-fluorophenyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 26691619
methyl 5-bromo-2-(4-fluorobenzoyl)oxybenzoate
CID 17339880
4-(2-methylpropanoyl)-N-propan-2-ylbenzenesulfonamide
CID 82164855
4-(propan-2-ylsulfamoyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 16591110
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 42561544
2-(4-bromo-2-fluorophenoxy)-1-(4-bromophenyl)propan-1-one
CID 60626928
(2-chloro-6-fluorophenyl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55475796

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of (4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate (CID 16594825) is (4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1ccc(C(=O)Oc2ccc(Br)cc2F)cc1.
What is the InChIKey of (4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is JOAWMHITMNOQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO4S/c1-10(2)19-24(21,22)13-6-3-11(4-7-13)16(20)23-15-8-5-12(17)9-14(15)18/h3-10,19H,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate?
(4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 416.27 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 4-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 16594825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).