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

C20H17NO5S — CID 2564859

IUPAC3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid
SMILESCc1ccc(Oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C20H17NO5S/c1-14-5-9-17(10-6-14)26-18-11-7-16(8-12-18)21-27(24,25)19-4-2-3-15(13-19)20(22)23/h2-13,21H,1H3,(H,22,23)
InChIKeySWDNOYFZSAOQBB-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.29
Rot. Bonds6

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

3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid (PubChem CID 2564859) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid
PubChem CID2564859
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid
SMILESCc1ccc(Oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C20H17NO5S/c1-14-5-9-17(10-6-14)26-18-11-7-16(8-12-18)21-27(24,25)19-4-2-3-15(13-19)20(22)23/h2-13,21H,1H3,(H,22,23)
InChIKeySWDNOYFZSAOQBB-UHFFFAOYSA-N
XLogP4.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid (CID 2564859) is 3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid is Cc1ccc(Oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid?
The InChIKey is SWDNOYFZSAOQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-14-5-9-17(10-6-14)26-18-11-7-16(8-12-18)21-27(24,25)19-4-2-3-15(13-19)20(22)23/h2-13,21H,1H3,(H,22,23).
What are the key properties of 3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid?
3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenoxy)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 2564859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).