2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid

C22H21NO5S — CID 67529105

IUPAC2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid
SMILESCc1ccccc1S(=O)(=O)NCc1ccc(OCC(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C22H21NO5S/c1-16-7-5-6-10-21(16)29(26,27)23-14-17-11-12-20(28-15-22(24)25)19(13-17)18-8-3-2-4-9-18/h2-13,23H,14-15H2,1H3,(H,24,25)
InChIKeyYQXSGMXDWRCZPA-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.60
Rot. Bonds8

About 2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid

2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid (PubChem CID 67529105) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid
PubChem CID67529105
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid
SMILESCc1ccccc1S(=O)(=O)NCc1ccc(OCC(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C22H21NO5S/c1-16-7-5-6-10-21(16)29(26,27)23-14-17-11-12-20(28-15-22(24)25)19(13-17)18-8-3-2-4-9-18/h2-13,23H,14-15H2,1H3,(H,24,25)
InChIKeyYQXSGMXDWRCZPA-UHFFFAOYSA-N
XLogP3.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 46899250
2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid
CID 2228874
2-[5-(benzylsulfamoyl)naphthalen-1-yl]oxyacetic acid
CID 19694547
tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid
CID 159108796
N-[(4-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 46203552
2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 160541132
2-[4-(benzenesulfonamidomethyl)phenoxy]acetic acid
CID 23470953
2-[4-(benzylsulfamoyl)-2-chlorophenoxy]acetic acid
CID 7342391
2-methoxy-N-[[4-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155516846
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid
CID 46898937
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylbenzenesulfonamide
CID 110779879
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid (CID 67529105) is 2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid is Cc1ccccc1S(=O)(=O)NCc1ccc(OCC(=O)O)c(-c2ccccc2)c1.
What is the InChIKey of 2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid?
The InChIKey is YQXSGMXDWRCZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-16-7-5-6-10-21(16)29(26,27)23-14-17-11-12-20(28-15-22(24)25)19(13-17)18-8-3-2-4-9-18/h2-13,23H,14-15H2,1H3,(H,24,25).
What are the key properties of 2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid?
2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid has a molecular weight of 411.48 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid is sourced from PubChem (CID 67529105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).