2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid

C21H19NO5S — CID 2470819

IUPAC2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid
SMILESCc1cccc(Oc2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)O)c3)cc2)c1
InChIInChI=1S/C21H19NO5S/c1-14-4-3-5-18(12-14)27-17-9-7-16(8-10-17)22-28(25,26)19-11-6-15(2)20(13-19)21(23)24/h3-13,22H,1-2H3,(H,23,24)
InChIKeyZHYCXEOAQWPSRY-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.59
Rot. Bonds6

About 2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid

2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid (PubChem CID 2470819) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid
PubChem CID2470819
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid
SMILESCc1cccc(Oc2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)O)c3)cc2)c1
InChIInChI=1S/C21H19NO5S/c1-14-4-3-5-18(12-14)27-17-9-7-16(8-10-17)22-28(25,26)19-11-6-15(2)20(13-19)21(23)24/h3-13,22H,1-2H3,(H,23,24)
InChIKeyZHYCXEOAQWPSRY-UHFFFAOYSA-N
XLogP4.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid (CID 2470819) is 2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid is Cc1cccc(Oc2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)O)c3)cc2)c1.
What is the InChIKey of 2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid?
The InChIKey is ZHYCXEOAQWPSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-14-4-3-5-18(12-14)27-17-9-7-16(8-10-17)22-28(25,26)19-11-6-15(2)20(13-19)21(23)24/h3-13,22H,1-2H3,(H,23,24).
What are the key properties of 2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid?
2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid has a molecular weight of 397.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 2470819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).