3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid

C12H15Br2NO5S — CID 79592438

IUPAC3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
SMILESCC(C)OCCS(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H15Br2NO5S/c1-7(2)20-3-4-21(18,19)15-11-9(12(16)17)5-8(13)6-10(11)14/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyVPLAVWBKITZROY-UHFFFAOYSA-N
MW445.13 g/mol
LogP3.08
Rot. Bonds7

About 3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid

3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid (PubChem CID 79592438) has the molecular formula C12H15Br2NO5S and a molecular weight of 445.13 g/mol. Its IUPAC name is 3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
PubChem CID79592438
Molecular FormulaC12H15Br2NO5S
Molecular Weight445.13 g/mol
Exact Mass442.90
IUPAC Name3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
SMILESCC(C)OCCS(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H15Br2NO5S/c1-7(2)20-3-4-21(18,19)15-11-9(12(16)17)5-8(13)6-10(11)14/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyVPLAVWBKITZROY-UHFFFAOYSA-N
XLogP3.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.13
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid
CID 63111807
3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid
CID 63111808
3,5-dibromo-2-(propan-2-ylsulfonylamino)benzoic acid
CID 63111776
5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79594362
4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79149174
3-[(2,4,6-tribromophenyl)sulfamoyl]propanoic acid
CID 28991675
3,5-dibromo-2-[(3-bromothiophen-2-yl)sulfonylamino]benzoic acid
CID 63408850
3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid
CID 63111857
5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759163
3-methyl-5-(2-propan-2-yloxyethylsulfonylamino)thiophene-2-carboxylic acid
CID 79594958
N-(3-bromo-2-hydroxyphenyl)-2-propan-2-yloxyethanesulfonamide
CID 81495801
N-(4-bromo-3-iodophenyl)-2-propan-2-yloxyethanesulfonamide
CID 113249970

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
The IUPAC name of 3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid (CID 79592438) is 3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
The canonical SMILES for 3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid is CC(C)OCCS(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
The InChIKey is VPLAVWBKITZROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO5S/c1-7(2)20-3-4-21(18,19)15-11-9(12(16)17)5-8(13)6-10(11)14/h5-7,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid has a molecular weight of 445.13 g/mol, XLogP of 3.08, 7 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-propan-2-yloxyethylsulfonylamino)benzoic acid is sourced from PubChem (CID 79592438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).