4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid

C13H18BrNO5S — CID 115588874

IUPAC4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
SMILESCC(C)COCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H18BrNO5S/c1-9(2)8-20-6-5-15-21(18,19)12-7-10(13(16)17)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyVFHNGBLVTHQCDM-UHFFFAOYSA-N
MW380.26 g/mol
LogP2.10
Rot. Bonds8

About 4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid

4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid (PubChem CID 115588874) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
PubChem CID115588874
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
SMILESCC(C)COCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H18BrNO5S/c1-9(2)8-20-6-5-15-21(18,19)12-7-10(13(16)17)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyVFHNGBLVTHQCDM-UHFFFAOYSA-N
XLogP2.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864
4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588284
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
CID 106155936
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656137
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879
5-methyl-4-[2-(2-methylpropoxy)ethylsulfamoyl]furan-2-carboxylic acid
CID 104654561
4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid
CID 104655952
3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid
CID 106454152

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid (CID 115588874) is 4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid is CC(C)COCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
The InChIKey is VFHNGBLVTHQCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-9(2)8-20-6-5-15-21(18,19)12-7-10(13(16)17)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid has a molecular weight of 380.26 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 115588874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).