3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid

C21H19NO5S — CID 2387099

IUPAC3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C21H19NO5S/c1-27-19-12-10-18(11-13-19)22(15-16-6-3-2-4-7-16)28(25,26)20-9-5-8-17(14-20)21(23)24/h2-14H,15H2,1H3,(H,23,24)
InChIKeyXLEAUFBAKRTYGQ-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.79
Rot. Bonds7

About 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid

3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid (PubChem CID 2387099) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid
PubChem CID2387099
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C21H19NO5S/c1-27-19-12-10-18(11-13-19)22(15-16-6-3-2-4-7-16)28(25,26)20-9-5-8-17(14-20)21(23)24/h2-14H,15H2,1H3,(H,23,24)
InChIKeyXLEAUFBAKRTYGQ-UHFFFAOYSA-N
XLogP3.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid (CID 2387099) is 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid is COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid?
The InChIKey is XLEAUFBAKRTYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-27-19-12-10-18(11-13-19)22(15-16-6-3-2-4-7-16)28(25,26)20-9-5-8-17(14-20)21(23)24/h2-14H,15H2,1H3,(H,23,24).
What are the key properties of 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid?
3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid has a molecular weight of 397.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2387099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).