3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid

C10H11Br2NO5S — CID 63111807

IUPAC3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid
SMILESCOCCS(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C10H11Br2NO5S/c1-18-2-3-19(16,17)13-9-7(10(14)15)4-6(11)5-8(9)12/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyFEYBOXIWGMYFKX-UHFFFAOYSA-N
MW417.08 g/mol
LogP2.30
Rot. Bonds6

About 3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid

3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid (PubChem CID 63111807) has the molecular formula C10H11Br2NO5S and a molecular weight of 417.08 g/mol. Its IUPAC name is 3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid
PubChem CID63111807
Molecular FormulaC10H11Br2NO5S
Molecular Weight417.08 g/mol
Exact Mass414.87
IUPAC Name3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid
SMILESCOCCS(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C10H11Br2NO5S/c1-18-2-3-19(16,17)13-9-7(10(14)15)4-6(11)5-8(9)12/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyFEYBOXIWGMYFKX-UHFFFAOYSA-N
XLogP2.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.08
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid?
The IUPAC name of 3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid (CID 63111807) is 3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid?
The canonical SMILES for 3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid is COCCS(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid?
The InChIKey is FEYBOXIWGMYFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2NO5S/c1-18-2-3-19(16,17)13-9-7(10(14)15)4-6(11)5-8(9)12/h4-5,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid?
3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid has a molecular weight of 417.08 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid is sourced from PubChem (CID 63111807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).