2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid

C13H19NO6S — CID 79236547

IUPAC2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid
SMILESCC(C)C(CO)NS(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-9(2)12(7-15)14-21(18,19)11-5-3-10(4-6-11)20-8-13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)
InChIKeyPWYIXMGLXMAJAR-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.45
Rot. Bonds8

About 2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid

2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid (PubChem CID 79236547) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid
PubChem CID79236547
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid
SMILESCC(C)C(CO)NS(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-9(2)12(7-15)14-21(18,19)11-5-3-10(4-6-11)20-8-13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)
InChIKeyPWYIXMGLXMAJAR-UHFFFAOYSA-N
XLogP0.45
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid
CID 104827593
N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 73191893
2-(4-propan-2-ylsulfonylphenoxy)acetic acid
CID 82646763
(2S)-3-hydroxy-2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 61143433
2-[4-[1-(oxan-4-yl)ethylsulfamoyl]phenoxy]acetic acid
CID 154743450
2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid
CID 104656122
2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid
CID 63964634
2-[4-[[3-methyl-1-(triazol-2-yl)butan-2-yl]sulfamoyl]phenoxy]acetamide
CID 121177040
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]naphthalene-2-sulfonamide
CID 79255723
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 6957905
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid (CID 79236547) is 2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid is CC(C)C(CO)NS(=O)(=O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid?
The InChIKey is PWYIXMGLXMAJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-9(2)12(7-15)14-21(18,19)11-5-3-10(4-6-11)20-8-13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid?
2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid has a molecular weight of 317.36 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid is sourced from PubChem (CID 79236547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).