2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid

C13H19NO5S — CID 60744951

IUPAC2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
SMILESCC(C)CCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H19NO5S/c1-9(2)4-3-7-14-20(18,19)10-5-6-12(15)11(8-10)13(16)17/h5-6,8-9,14-15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyCPTRKYMUQJWTHX-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.80
Rot. Bonds7

About 2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid

2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid (PubChem CID 60744951) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
PubChem CID60744951
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
SMILESCC(C)CCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H19NO5S/c1-9(2)4-3-7-14-20(18,19)10-5-6-12(15)11(8-10)13(16)17/h5-6,8-9,14-15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyCPTRKYMUQJWTHX-UHFFFAOYSA-N
XLogP1.80
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.80
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-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
2-hydroxy-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019383
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
2-hydroxy-5-[2-(methylsulfamoyl)ethylsulfamoyl]benzoic acid
CID 106335055
5-(2-aminoethylsulfamoyl)-2-hydroxybenzoic acid
CID 61403327
2-hydroxy-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 82940283
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642717
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990
5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-hydroxybenzoic acid
CID 82945005
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
2-hydroxy-5-(2-methoxyethoxysulfamoyl)benzoic acid
CID 82707336

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid?
The IUPAC name of 2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid (CID 60744951) is 2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid is CC(C)CCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid?
The InChIKey is CPTRKYMUQJWTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9(2)4-3-7-14-20(18,19)10-5-6-12(15)11(8-10)13(16)17/h5-6,8-9,14-15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid?
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid is sourced from PubChem (CID 60744951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).