3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid

C13H19NO5S — CID 66091996

IUPAC3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCC(C)CCO
InChIInChI=1S/C13H19NO5S/c1-9(6-7-15)8-14-20(18,19)12-5-3-4-11(10(12)2)13(16)17/h3-5,9,14-15H,6-8H2,1-2H3,(H,16,17)
InChIKeyKYNFKEAZFQFWLN-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.99
Rot. Bonds7

About 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid

3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 66091996) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID66091996
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCC(C)CCO
InChIInChI=1S/C13H19NO5S/c1-9(6-7-15)8-14-20(18,19)12-5-3-4-11(10(12)2)13(16)17/h3-5,9,14-15H,6-8H2,1-2H3,(H,16,17)
InChIKeyKYNFKEAZFQFWLN-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
N-(4-hydroxy-2-methylbutyl)naphthalene-1-sulfonamide
CID 115755317
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
CID 66186486
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
N-(4-hydroxy-2-methylbutyl)-2,4-dimethylbenzenesulfonamide
CID 66109314
N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide
CID 66108868
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid
CID 136531082

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid (CID 66091996) is 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)NCC(C)CCO.
What is the InChIKey of 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is KYNFKEAZFQFWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9(6-7-15)8-14-20(18,19)12-5-3-4-11(10(12)2)13(16)17/h3-5,9,14-15H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid?
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 66091996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).