5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid

C12H17NO6S — CID 106840452

IUPAC5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)NCCCCO)cc1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-19-11-5-4-9(8-10(11)12(15)16)20(17,18)13-6-2-3-7-14/h4-5,8,13-14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyJMUYLDXUNYPDFD-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.44
Rot. Bonds8

About 5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid

5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid (PubChem CID 106840452) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
PubChem CID106840452
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)NCCCCO)cc1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-19-11-5-4-9(8-10(11)12(15)16)20(17,18)13-6-2-3-7-14/h4-5,8,13-14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyJMUYLDXUNYPDFD-UHFFFAOYSA-N
XLogP0.44
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic 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-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525950
3-bromo-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 103918422
2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
CID 107847689
3-amino-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 107843502
2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225957
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43323987
2-ethoxy-5-(pentylsulfamoyl)benzoic acid
CID 43327811
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid
CID 107316601
2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99988211

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid (CID 106840452) is 5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)NCCCCO)cc1C(=O)O.
What is the InChIKey of 5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid?
The InChIKey is JMUYLDXUNYPDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-19-11-5-4-9(8-10(11)12(15)16)20(17,18)13-6-2-3-7-14/h4-5,8,13-14H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid?
5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid is sourced from PubChem (CID 106840452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).