methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate

C13H12BrNO5S — CID 51289514

IUPACmethyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1Br
InChIInChI=1S/C13H12BrNO5S/c1-19-13(16)11-7-10(4-5-12(11)14)21(17,18)15-8-9-3-2-6-20-9/h2-7,15H,8H2,1H3
InChIKeyHRIZCOVZACNBCK-UHFFFAOYSA-N
MW374.21 g/mol
LogP2.31
Rot. Bonds5

About methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate

methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 51289514) has the molecular formula C13H12BrNO5S and a molecular weight of 374.21 g/mol. Its IUPAC name is methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID51289514
Molecular FormulaC13H12BrNO5S
Molecular Weight374.21 g/mol
Exact Mass372.96
IUPAC Namemethyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1Br
InChIInChI=1S/C13H12BrNO5S/c1-19-13(16)11-7-10(4-5-12(11)14)21(17,18)15-8-9-3-2-6-20-9/h2-7,15H,8H2,1H3
InChIKeyHRIZCOVZACNBCK-UHFFFAOYSA-N
XLogP2.31
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(furan-2-ylmethylsulfamoyl)-2-methoxybenzamide
CID 34027934
2-bromo-5-(furan-2-ylmethylsulfamoyl)-N-hexylbenzamide
CID 30549771
4-bromo-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 31541890
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
4-bromo-N-(furan-2-ylmethyl)-3-pentoxybenzenesulfonamide
CID 16645093
2-methylprop-2-enyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 18099904
N-[5-(furan-2-ylmethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 2991258
(2-amino-2-oxo-1-phenylethyl) 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 46691070
methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate
CID 55921674
[2-(tert-butylamino)-2-oxoethyl] 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 55323321
methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 55922717
1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
CID 25039568

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate (CID 51289514) is methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate is COC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is HRIZCOVZACNBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO5S/c1-19-13(16)11-7-10(4-5-12(11)14)21(17,18)15-8-9-3-2-6-20-9/h2-7,15H,8H2,1H3.
What are the key properties of methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate?
methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 374.21 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 51289514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).