3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid

C16H17NO5S — CID 45414370

IUPAC3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H17NO5S/c1-22-14-7-5-12(6-8-14)9-10-17-23(20,21)15-4-2-3-13(11-15)16(18)19/h2-8,11,17H,9-10H2,1H3,(H,18,19)
InChIKeyMGQWOBOTHZAJFG-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.91
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid

3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid (PubChem CID 45414370) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
PubChem CID45414370
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H17NO5S/c1-22-14-7-5-12(6-8-14)9-10-17-23(20,21)15-4-2-3-13(11-15)16(18)19/h2-8,11,17H,9-10H2,1H3,(H,18,19)
InChIKeyMGQWOBOTHZAJFG-UHFFFAOYSA-N
XLogP1.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid (CID 45414370) is 3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid is COc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid?
The InChIKey is MGQWOBOTHZAJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-22-14-7-5-12(6-8-14)9-10-17-23(20,21)15-4-2-3-13(11-15)16(18)19/h2-8,11,17H,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid?
3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid has a molecular weight of 335.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 45414370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).