3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid

C22H21NO5S — CID 9238203

IUPAC3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid
SMILESCc1cccc(Oc2ccccc2NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C22H21NO5S/c1-16-5-4-6-18(15-16)28-21-8-3-2-7-20(21)23-29(26,27)19-12-9-17(10-13-19)11-14-22(24)25/h2-10,12-13,15,23H,11,14H2,1H3,(H,24,25)
InChIKeyCQNFVRDSXAFRAI-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.61
Rot. Bonds8

About 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid

3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid (PubChem CID 9238203) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid
PubChem CID9238203
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid
SMILESCc1cccc(Oc2ccccc2NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C22H21NO5S/c1-16-5-4-6-18(15-16)28-21-8-3-2-7-20(21)23-29(26,27)19-12-9-17(10-13-19)11-14-22(24)25/h2-10,12-13,15,23H,11,14H2,1H3,(H,24,25)
InChIKeyCQNFVRDSXAFRAI-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid (CID 9238203) is 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid is Cc1cccc(Oc2ccccc2NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid?
The InChIKey is CQNFVRDSXAFRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-16-5-4-6-18(15-16)28-21-8-3-2-7-20(21)23-29(26,27)19-12-9-17(10-13-19)11-14-22(24)25/h2-10,12-13,15,23H,11,14H2,1H3,(H,24,25).
What are the key properties of 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid?
3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid has a molecular weight of 411.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 9238203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).