3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid

C12H15BrClNO5S — CID 107316601

IUPAC3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCCCO)cc(Br)c1Cl
InChIInChI=1S/C12H15BrClNO5S/c13-10-7-8(6-9(11(10)14)12(17)18)21(19,20)15-4-2-1-3-5-16/h6-7,15-16H,1-5H2,(H,17,18)
InChIKeyWWJJKVZJRHKFCB-UHFFFAOYSA-N
MW400.68 g/mol
LogP2.24
Rot. Bonds8

About 3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid

3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid (PubChem CID 107316601) has the molecular formula C12H15BrClNO5S and a molecular weight of 400.68 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid
PubChem CID107316601
Molecular FormulaC12H15BrClNO5S
Molecular Weight400.68 g/mol
Exact Mass398.95
IUPAC Name3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCCCO)cc(Br)c1Cl
InChIInChI=1S/C12H15BrClNO5S/c13-10-7-8(6-9(11(10)14)12(17)18)21(19,20)15-4-2-1-3-5-16/h6-7,15-16H,1-5H2,(H,17,18)
InChIKeyWWJJKVZJRHKFCB-UHFFFAOYSA-N
XLogP2.24
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.68
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
CID 107847689
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426920
2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643
5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
CID 106840452
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
3-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 69467627
3-bromo-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 103918422
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034
3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655079

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid (CID 107316601) is 3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)NCCCCCO)cc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid?
The InChIKey is WWJJKVZJRHKFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO5S/c13-10-7-8(6-9(11(10)14)12(17)18)21(19,20)15-4-2-1-3-5-16/h6-7,15-16H,1-5H2,(H,17,18).
What are the key properties of 3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid?
3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid has a molecular weight of 400.68 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid is sourced from PubChem (CID 107316601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).