4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid

C13H18BrNO5S — CID 106155936

IUPAC4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
SMILESCC(CO)CCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H18BrNO5S/c1-9(8-16)3-2-6-15-21(19,20)12-7-10(13(17)18)4-5-11(12)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyNOOKFNZYVJHSFA-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.83
Rot. Bonds8

About 4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid

4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid (PubChem CID 106155936) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
PubChem CID106155936
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
SMILESCC(CO)CCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H18BrNO5S/c1-9(8-16)3-2-6-15-21(19,20)12-7-10(13(17)18)4-5-11(12)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyNOOKFNZYVJHSFA-UHFFFAOYSA-N
XLogP1.83
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103858962
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
6-[(5-hydroxy-4-methylpentyl)sulfamoyl]pyridine-3-carboxylic acid
CID 106156055
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656137
4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 104919371
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid (CID 106155936) is 4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid is CC(CO)CCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid?
The InChIKey is NOOKFNZYVJHSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-9(8-16)3-2-6-15-21(19,20)12-7-10(13(17)18)4-5-11(12)14/h4-5,7,9,15-16H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of 4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid?
4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid has a molecular weight of 380.26 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 106155936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).