2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid

C14H21NO5S — CID 104827593

IUPAC2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid
SMILESCC(NS(=O)(=O)c1ccc(OCC(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C14H21NO5S/c1-10(14(2,3)4)15-21(18,19)12-7-5-11(6-8-12)20-9-13(16)17/h5-8,10,15H,9H2,1-4H3,(H,16,17)
InChIKeyOJXQTNMCGSHARK-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.86
Rot. Bonds6

About 2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid

2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid (PubChem CID 104827593) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid
PubChem CID104827593
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid
SMILESCC(NS(=O)(=O)c1ccc(OCC(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C14H21NO5S/c1-10(14(2,3)4)15-21(18,19)12-7-5-11(6-8-12)20-9-13(16)17/h5-8,10,15H,9H2,1-4H3,(H,16,17)
InChIKeyOJXQTNMCGSHARK-UHFFFAOYSA-N
XLogP1.86
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid
CID 79236547
4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
CID 104827566
2-(4-propan-2-ylsulfonylphenoxy)acetic acid
CID 82646763
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
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
N-tert-butyl-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126152898
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 6957905
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
2-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]phenoxy]acetic acid
CID 106168686
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid (CID 104827593) is 2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid is CC(NS(=O)(=O)c1ccc(OCC(=O)O)cc1)C(C)(C)C.
What is the InChIKey of 2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid?
The InChIKey is OJXQTNMCGSHARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(14(2,3)4)15-21(18,19)12-7-5-11(6-8-12)20-9-13(16)17/h5-8,10,15H,9H2,1-4H3,(H,16,17).
What are the key properties of 2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid?
2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid has a molecular weight of 315.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid is sourced from PubChem (CID 104827593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).