(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

C17H17Br2NO4S — CID 2498167

IUPAC(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCc2ccc(Br)cc2)c1
InChIInChI=1S/C17H17Br2NO4S/c1-11(2)20-25(22,23)14-7-8-16(19)15(9-14)17(21)24-10-12-3-5-13(18)6-4-12/h3-9,11,20H,10H2,1-2H3
InChIKeyVHQWCYZHZKEMMQ-UHFFFAOYSA-N
MW491.20 g/mol
LogP4.26
Rot. Bonds6

About (4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 2498167) has the molecular formula C17H17Br2NO4S and a molecular weight of 491.20 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID2498167
Molecular FormulaC17H17Br2NO4S
Molecular Weight491.20 g/mol
Exact Mass488.92
IUPAC Name(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCc2ccc(Br)cc2)c1
InChIInChI=1S/C17H17Br2NO4S/c1-11(2)20-25(22,23)14-7-8-16(19)15(9-14)17(21)24-10-12-3-5-13(18)6-4-12/h3-9,11,20H,10H2,1-2H3
InChIKeyVHQWCYZHZKEMMQ-UHFFFAOYSA-N
XLogP4.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.20
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 4882718
[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498065
(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 46663557
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2706284
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498032
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498205
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2676679
(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2377156
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498236
(4-bromophenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670152
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of (4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (CID 2498167) is (4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCc2ccc(Br)cc2)c1.
What is the InChIKey of (4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is VHQWCYZHZKEMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO4S/c1-11(2)20-25(22,23)14-7-8-16(19)15(9-14)17(21)24-10-12-3-5-13(18)6-4-12/h3-9,11,20H,10H2,1-2H3.
What are the key properties of (4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 491.20 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 2498167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).