2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid

C16H17NO5S — CID 2228874

IUPAC2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C16H17NO5S/c1-12-9-14(7-8-15(12)22-11-16(18)19)23(20,21)17-10-13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyMYNBHARSHYBDMD-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.94
Rot. Bonds7

About 2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid

2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid (PubChem CID 2228874) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid
PubChem CID2228874
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C16H17NO5S/c1-12-9-14(7-8-15(12)22-11-16(18)19)23(20,21)17-10-13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyMYNBHARSHYBDMD-UHFFFAOYSA-N
XLogP1.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzylsulfamoyl)-2-chlorophenoxy]acetic acid
CID 7342391
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 126395923
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-(2,6-diethylphenyl)acetamide
CID 126397975
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-[(2R)-pentan-2-yl]acetamide
CID 126392144
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-cycloheptylacetamide
CID 126394650
ethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate
CID 4315024
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30402102
4-[[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]amino]benzamide
CID 126393732
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 126397596
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-[1-(4-bromophenyl)ethyl]acetamide
CID 43873557
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100796723
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30402094

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid (CID 2228874) is 2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid is Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid?
The InChIKey is MYNBHARSHYBDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-12-9-14(7-8-15(12)22-11-16(18)19)23(20,21)17-10-13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H,18,19).
What are the key properties of 2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid?
2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid has a molecular weight of 335.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid is sourced from PubChem (CID 2228874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).