3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid

C11H11Br2NO6S — CID 63111808

IUPAC3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid
SMILESCOC(=O)CCS(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H11Br2NO6S/c1-20-9(15)2-3-21(18,19)14-10-7(11(16)17)4-6(12)5-8(10)13/h4-5,14H,2-3H2,1H3,(H,16,17)
InChIKeyIYQFKIFNWBUAOR-UHFFFAOYSA-N
MW445.09 g/mol
LogP2.21
Rot. Bonds6

About 3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid

3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid (PubChem CID 63111808) has the molecular formula C11H11Br2NO6S and a molecular weight of 445.09 g/mol. Its IUPAC name is 3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid
PubChem CID63111808
Molecular FormulaC11H11Br2NO6S
Molecular Weight445.09 g/mol
Exact Mass442.87
IUPAC Name3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid
SMILESCOC(=O)CCS(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H11Br2NO6S/c1-20-9(15)2-3-21(18,19)14-10-7(11(16)17)4-6(12)5-8(10)13/h4-5,14H,2-3H2,1H3,(H,16,17)
InChIKeyIYQFKIFNWBUAOR-UHFFFAOYSA-N
XLogP2.21
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.09
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid
CID 63111807
3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79592438
3-[(2,4,6-tribromophenyl)sulfamoyl]propanoic acid
CID 28991675
3,5-dibromo-2-(propan-2-ylsulfonylamino)benzoic acid
CID 63111776
3,5-dibromo-2-[(3-bromothiophen-2-yl)sulfonylamino]benzoic acid
CID 63408850
5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid
CID 63021216
methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate
CID 61460321
methyl 3-[(2-bromophenyl)sulfamoyl]propanoate
CID 60675405
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]propanoate
CID 60675493
methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate
CID 61061576
3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid
CID 63111857
methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate
CID 61457360

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid (CID 63111808) is 3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid is COC(=O)CCS(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid?
The InChIKey is IYQFKIFNWBUAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO6S/c1-20-9(15)2-3-21(18,19)14-10-7(11(16)17)4-6(12)5-8(10)13/h4-5,14H,2-3H2,1H3,(H,16,17).
What are the key properties of 3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid?
3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid has a molecular weight of 445.09 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 63111808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).