5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid

C12H17NO5S — CID 113491967

IUPAC5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid
SMILESCCC(O)CNS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-3-9(14)7-13-19(17,18)10-5-4-8(2)11(6-10)12(15)16/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16)
InChIKeyMITKLCBJWTXYFA-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.74
Rot. Bonds6

About 5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid

5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid (PubChem CID 113491967) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid
PubChem CID113491967
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid
SMILESCCC(O)CNS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-3-9(14)7-13-19(17,18)10-5-4-8(2)11(6-10)12(15)16/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16)
InChIKeyMITKLCBJWTXYFA-UHFFFAOYSA-N
XLogP0.74
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 60748903
5-(2-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 102695710
5-(2-cyclopropylpropylsulfamoyl)-2-methylbenzoic acid
CID 115591314
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 61403539
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395216
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
5-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-2-methylbenzamide
CID 103836901
N-(2-hydroxybutyl)-3-methylbenzenesulfonamide
CID 5018849
2-methyl-5-[(1-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 114099289

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid (CID 113491967) is 5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid is CCC(O)CNS(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is MITKLCBJWTXYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-3-9(14)7-13-19(17,18)10-5-4-8(2)11(6-10)12(15)16/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid?
5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 113491967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).