3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid

C12H16Br2N2O4S — CID 63111857

IUPAC3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid
SMILESCCCCN(C)S(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H16Br2N2O4S/c1-3-4-5-16(2)21(19,20)15-11-9(12(17)18)6-8(13)7-10(11)14/h6-7,15H,3-5H2,1-2H3,(H,17,18)
InChIKeyUHYAICJHYSFKRP-UHFFFAOYSA-N
MW444.15 g/mol
LogP3.30
Rot. Bonds7

About 3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid

3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid (PubChem CID 63111857) has the molecular formula C12H16Br2N2O4S and a molecular weight of 444.15 g/mol. Its IUPAC name is 3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid
PubChem CID63111857
Molecular FormulaC12H16Br2N2O4S
Molecular Weight444.15 g/mol
Exact Mass441.92
IUPAC Name3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid
SMILESCCCCN(C)S(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H16Br2N2O4S/c1-3-4-5-16(2)21(19,20)15-11-9(12(17)18)6-8(13)7-10(11)14/h6-7,15H,3-5H2,1-2H3,(H,17,18)
InChIKeyUHYAICJHYSFKRP-UHFFFAOYSA-N
XLogP3.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.15
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[[butyl(methyl)sulfamoyl]amino]benzoic acid
CID 115296004
2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid
CID 43351263
3,5-dibromo-2-(propan-2-ylsulfonylamino)benzoic acid
CID 63111776
3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid
CID 63111807
3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79592438
3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid
CID 63111808
3-[[butyl(methyl)sulfamoyl]amino]thiophene-2-carboxylic acid
CID 43443054
3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid
CID 43351250
3,5-dibromo-2-[(3-bromothiophen-2-yl)sulfonylamino]benzoic acid
CID 63408850
3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 63112320
2,5-dibromo-N-butyl-N-methylbenzenesulfonamide
CID 43845506
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid (CID 63111857) is 3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid is CCCCN(C)S(=O)(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid?
The InChIKey is UHYAICJHYSFKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O4S/c1-3-4-5-16(2)21(19,20)15-11-9(12(17)18)6-8(13)7-10(11)14/h6-7,15H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid?
3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid has a molecular weight of 444.15 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid is sourced from PubChem (CID 63111857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).