3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid

C17H19NO5S — CID 56864182

IUPAC3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCOc1cccc(-c2cc(C(=O)O)cc(S(=O)(=O)NC(C)C)c2)c1
InChIInChI=1S/C17H19NO5S/c1-11(2)18-24(21,22)16-9-13(7-14(10-16)17(19)20)12-5-4-6-15(8-12)23-3/h4-11,18H,1-3H3,(H,19,20)
InChIKeyGUOYKIJVUWASBY-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.75
Rot. Bonds6

About 3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid

3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 56864182) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID56864182
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCOc1cccc(-c2cc(C(=O)O)cc(S(=O)(=O)NC(C)C)c2)c1
InChIInChI=1S/C17H19NO5S/c1-11(2)18-24(21,22)16-9-13(7-14(10-16)17(19)20)12-5-4-6-15(8-12)23-3/h4-11,18H,1-3H3,(H,19,20)
InChIKeyGUOYKIJVUWASBY-UHFFFAOYSA-N
XLogP2.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid (CID 56864182) is 3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid is COc1cccc(-c2cc(C(=O)O)cc(S(=O)(=O)NC(C)C)c2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is GUOYKIJVUWASBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-11(2)18-24(21,22)16-9-13(7-14(10-16)17(19)20)12-5-4-6-15(8-12)23-3/h4-11,18H,1-3H3,(H,19,20).
What are the key properties of 3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 349.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 56864182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).