methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate

C18H20BrNO4S — CID 112769236

IUPACmethyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate
SMILESCCc1cccc(CC)c1NS(=O)(=O)c1ccc(Br)cc1C(=O)OC
InChIInChI=1S/C18H20BrNO4S/c1-4-12-7-6-8-13(5-2)17(12)20-25(22,23)16-10-9-14(19)11-15(16)18(21)24-3/h6-11,20H,4-5H2,1-3H3
InChIKeyAOUIMMWQUFUMLW-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.16
Rot. Bonds6

About methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate

methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate (PubChem CID 112769236) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate
PubChem CID112769236
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Namemethyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate
SMILESCCc1cccc(CC)c1NS(=O)(=O)c1ccc(Br)cc1C(=O)OC
InChIInChI=1S/C18H20BrNO4S/c1-4-12-7-6-8-13(5-2)17(12)20-25(22,23)16-10-9-14(19)11-15(16)18(21)24-3/h6-11,20H,4-5H2,1-3H3
InChIKeyAOUIMMWQUFUMLW-UHFFFAOYSA-N
XLogP4.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 55353268
methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 51557833
methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
CID 47026087
methyl 5-bromo-2-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoate
CID 51557872
methyl 5-bromo-2-[(5-chloro-2-methylphenyl)sulfamoyl]benzoate
CID 55353794
methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
CID 55353218
2,5-dibromo-N-(2,6-diethylphenyl)benzamide
CID 114369798
methyl 2-[(2-butylphenyl)sulfamoyl]benzoate
CID 54336773
methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 112807953
methyl 5-bromo-2-[[4-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfamoyl]benzoate
CID 25334935
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate (CID 112769236) is methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate is CCc1cccc(CC)c1NS(=O)(=O)c1ccc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate?
The InChIKey is AOUIMMWQUFUMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-4-12-7-6-8-13(5-2)17(12)20-25(22,23)16-10-9-14(19)11-15(16)18(21)24-3/h6-11,20H,4-5H2,1-3H3.
What are the key properties of methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate?
methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate has a molecular weight of 426.33 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 112769236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).