methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate

C15H12BrF2NO5S — CID 31808235

IUPACmethyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2OC)c(F)cc1F
InChIInChI=1S/C15H12BrF2NO5S/c1-23-13-4-3-8(16)5-14(13)25(21,22)19-12-6-9(15(20)24-2)10(17)7-11(12)18/h3-7,19H,1-2H3
InChIKeyGCXZDBMLMGEWPF-UHFFFAOYSA-N
MW436.23 g/mol
LogP3.32
Rot. Bonds5

About methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate

methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate (PubChem CID 31808235) has the molecular formula C15H12BrF2NO5S and a molecular weight of 436.23 g/mol. Its IUPAC name is methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate
PubChem CID31808235
Molecular FormulaC15H12BrF2NO5S
Molecular Weight436.23 g/mol
Exact Mass434.96
IUPAC Namemethyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2OC)c(F)cc1F
InChIInChI=1S/C15H12BrF2NO5S/c1-23-13-4-3-8(16)5-14(13)25(21,22)19-12-6-9(15(20)24-2)10(17)7-11(12)18/h3-7,19H,1-2H3
InChIKeyGCXZDBMLMGEWPF-UHFFFAOYSA-N
XLogP3.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-methoxybenzoate
CID 25045124
methyl 5-[(2,4-difluorophenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808073
N-(5-amino-2-fluorophenyl)-5-bromo-2-methoxybenzenesulfonamide
CID 43604964
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-N-methylbenzamide
CID 26268702
5-bromo-N-(3,5-difluorophenyl)-2-methoxybenzenesulfonamide
CID 35940097
methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate
CID 87026690
methyl 5-bromo-2-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoate
CID 51557872
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114842
methyl 5-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-2,4-difluorobenzoate
CID 31808270
methyl 2,4-difluoro-5-(sulfamoylamino)benzoate
CID 112573353
methyl 5-[[3-(cyclopentylsulfamoyl)-4-methoxybenzoyl]amino]-2,4-difluorobenzoate
CID 38201593
5-bromo-N-(4-chloro-2-hydroxyphenyl)-2-methoxybenzenesulfonamide
CID 155555207

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate (CID 31808235) is methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate is COC(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2OC)c(F)cc1F.
What is the InChIKey of methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate?
The InChIKey is GCXZDBMLMGEWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO5S/c1-23-13-4-3-8(16)5-14(13)25(21,22)19-12-6-9(15(20)24-2)10(17)7-11(12)18/h3-7,19H,1-2H3.
What are the key properties of methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate?
methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate has a molecular weight of 436.23 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate is sourced from PubChem (CID 31808235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).