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

C11H14BrNO4S — CID 7803480

IUPACmethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br
InChIInChI=1S/C11H14BrNO4S/c1-7(2)13-18(15,16)8-4-5-10(12)9(6-8)11(14)17-3/h4-7,13H,1-3H3
InChIKeyNQOCRRXWZKNHPB-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.92
Rot. Bonds4

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

methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 7803480) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID7803480
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Namemethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br
InChIInChI=1S/C11H14BrNO4S/c1-7(2)13-18(15,16)8-4-5-10(12)9(6-8)11(14)17-3/h4-7,13H,1-3H3
InChIKeyNQOCRRXWZKNHPB-UHFFFAOYSA-N
XLogP1.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2706284
(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498167
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498065
methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate
CID 71858267
methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate
CID 167928864
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498032
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 4882718
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498205
methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate
CID 55921674
methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
CID 47066316

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (CID 7803480) is methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is NQOCRRXWZKNHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-7(2)13-18(15,16)8-4-5-10(12)9(6-8)11(14)17-3/h4-7,13H,1-3H3.
What are the key properties of methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 336.21 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 7803480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).