3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid

C21H19NO5S — CID 2441958

IUPAC3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H19NO5S/c1-27-19-12-11-17(21(23)24)14-20(19)28(25,26)22-18-10-6-5-9-16(18)13-15-7-3-2-4-8-15/h2-12,14,22H,13H2,1H3,(H,23,24)
InChIKeyFEHQFUCXUMYKQQ-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.79
Rot. Bonds7

About 3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid

3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid (PubChem CID 2441958) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid
PubChem CID2441958
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H19NO5S/c1-27-19-12-11-17(21(23)24)14-20(19)28(25,26)22-18-10-6-5-9-16(18)13-15-7-3-2-4-8-15/h2-12,14,22H,13H2,1H3,(H,23,24)
InChIKeyFEHQFUCXUMYKQQ-UHFFFAOYSA-N
XLogP3.79
TPSA92.70 Ų
H-Bond Donors2
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 ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid (CID 2441958) is 3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of 3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid?
The InChIKey is FEHQFUCXUMYKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-27-19-12-11-17(21(23)24)14-20(19)28(25,26)22-18-10-6-5-9-16(18)13-15-7-3-2-4-8-15/h2-12,14,22H,13H2,1H3,(H,23,24).
What are the key properties of 3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid?
3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid has a molecular weight of 397.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzylphenyl)sulfamoyl]-4-methoxybenzoic acid is sourced from PubChem (CID 2441958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).