methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate

C14H11BrClNO5S — CID 155598125

IUPACmethyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1
InChIInChI=1S/C14H11BrClNO5S/c1-22-14(19)8-4-10(16)7-11(5-8)17-23(20,21)13-6-9(15)2-3-12(13)18/h2-7,17-18H,1H3
InChIKeyKCEWGTMHTHYXPU-UHFFFAOYSA-N
MW420.67 g/mol
LogP3.40
Rot. Bonds4

About methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate

methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate (PubChem CID 155598125) has the molecular formula C14H11BrClNO5S and a molecular weight of 420.67 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate
PubChem CID155598125
Molecular FormulaC14H11BrClNO5S
Molecular Weight420.67 g/mol
Exact Mass418.92
IUPAC Namemethyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1
InChIInChI=1S/C14H11BrClNO5S/c1-22-14(19)8-4-10(16)7-11(5-8)17-23(20,21)13-6-9(15)2-3-12(13)18/h2-7,17-18H,1H3
InChIKeyKCEWGTMHTHYXPU-UHFFFAOYSA-N
XLogP3.40
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.67
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate
CID 7938713
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid
CID 155534418
methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
CID 24509913
5-bromo-2-hydroxy-N-methylbenzenesulfonamide
CID 169108659
5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide
CID 155597983
methyl 5-bromo-2-[(5-chloro-2-methylphenyl)sulfamoyl]benzoate
CID 55353794
methyl 5-bromo-2-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoate
CID 51557872
2,4-dibromo-N-(3,5-dichloro-4-hydroxyphenyl)benzenesulfonamide
CID 107681665
methyl 4-[(3-bromophenyl)sulfamoyl]benzoate
CID 40687836
5-bromo-N-(4-chloro-2-hydroxyphenyl)-2-methoxybenzenesulfonamide
CID 155555207
dimethyl 5-(5-bromo-2-hydroxybenzoyl)benzene-1,3-dicarboxylate
CID 142741692
dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22774942

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate?
The IUPAC name of methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate (CID 155598125) is methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate?
The canonical SMILES for methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate is COC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1.
What is the InChIKey of methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate?
The InChIKey is KCEWGTMHTHYXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO5S/c1-22-14(19)8-4-10(16)7-11(5-8)17-23(20,21)13-6-9(15)2-3-12(13)18/h2-7,17-18H,1H3.
What are the key properties of methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate?
methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate has a molecular weight of 420.67 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate is sourced from PubChem (CID 155598125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).