3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid

C13H18BrNO5S — CID 106120527

IUPAC3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)NCCCC(C)O)cc1C(=O)O
InChIInChI=1S/C13H18BrNO5S/c1-8(16)4-3-5-15-21(19,20)10-6-11(13(17)18)9(2)12(14)7-10/h6-8,15-16H,3-5H2,1-2H3,(H,17,18)
InChIKeyAPLFQBYZZDRXBX-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.90
Rot. Bonds7

About 3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid

3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid (PubChem CID 106120527) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
PubChem CID106120527
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)NCCCC(C)O)cc1C(=O)O
InChIInChI=1S/C13H18BrNO5S/c1-8(16)4-3-5-15-21(19,20)10-6-11(13(17)18)9(2)12(14)7-10/h6-8,15-16H,3-5H2,1-2H3,(H,17,18)
InChIKeyAPLFQBYZZDRXBX-UHFFFAOYSA-N
XLogP1.90
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.90
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

3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
N-(4-hydroxypentyl)-3,5-dimethylbenzenesulfonamide
CID 106125984
2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120518
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990
3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid (CID 106120527) is 3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid is Cc1c(Br)cc(S(=O)(=O)NCCCC(C)O)cc1C(=O)O.
What is the InChIKey of 3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is APLFQBYZZDRXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-8(16)4-3-5-15-21(19,20)10-6-11(13(17)18)9(2)12(14)7-10/h6-8,15-16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid?
3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 380.26 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 106120527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).