methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate

C17H18BrNO4S — CID 51557833

IUPACmethyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C17H18BrNO4S/c1-11(2)13-6-4-5-7-15(13)19-24(21,22)16-9-8-12(18)10-14(16)17(20)23-3/h4-11,19H,1-3H3
InChIKeyBIODRCNZPMQKNV-UHFFFAOYSA-N
MW412.31 g/mol
LogP4.16
Rot. Bonds5

About methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate

methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate (PubChem CID 51557833) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
PubChem CID51557833
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Namemethyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C17H18BrNO4S/c1-11(2)13-6-4-5-7-15(13)19-24(21,22)16-9-8-12(18)10-14(16)17(20)23-3/h4-11,19H,1-3H3
InChIKeyBIODRCNZPMQKNV-UHFFFAOYSA-N
XLogP4.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
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methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate
CID 112769236
methyl 5-bromo-2-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoate
CID 51557872
methyl 5-bromo-2-[(5-chloro-2-methylphenyl)sulfamoyl]benzoate
CID 55353794
2-bromo-4,5-dimethyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
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methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 55353268
methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
CID 55353218
methyl 5-bromo-2-[[4-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfamoyl]benzoate
CID 25334935
4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide
CID 3822768
4-amino-2-methyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 43258274
N-(2-benzoylphenyl)-5-bromo-2-methoxybenzenesulfonamide
CID 100743808
methyl 2-[(2-methoxyphenyl)sulfonylamino]benzoate
CID 110757322

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate (CID 51557833) is methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate is COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccccc1C(C)C.
What is the InChIKey of methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate?
The InChIKey is BIODRCNZPMQKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-11(2)13-6-4-5-7-15(13)19-24(21,22)16-9-8-12(18)10-14(16)17(20)23-3/h4-11,19H,1-3H3.
What are the key properties of methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate?
methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate has a molecular weight of 412.31 g/mol, XLogP of 4.16, 5 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-propan-2-ylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 51557833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).