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

C16H17NO4S — CID 71451743

IUPAC3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid
SMILESCc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-5-7-13(8-6-12)9-10-17-22(20,21)15-4-2-3-14(11-15)16(18)19/h2-8,11,17H,9-10H2,1H3,(H,18,19)
InChIKeyKLTJANHLSXYJDD-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.21
Rot. Bonds6

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

3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid (PubChem CID 71451743) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid
PubChem CID71451743
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid
SMILESCc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-5-7-13(8-6-12)9-10-17-22(20,21)15-4-2-3-14(11-15)16(18)19/h2-8,11,17H,9-10H2,1H3,(H,18,19)
InChIKeyKLTJANHLSXYJDD-UHFFFAOYSA-N
XLogP2.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid (CID 71451743) is 3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid is Cc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid?
The InChIKey is KLTJANHLSXYJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-5-7-13(8-6-12)9-10-17-22(20,21)15-4-2-3-14(11-15)16(18)19/h2-8,11,17H,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid?
3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 71451743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).