5-(diethylsulfamoyl)-2-methylbenzoic acid

C12H17NO4S — CID 871288

IUPAC5-(diethylsulfamoyl)-2-methylbenzoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H17NO4S/c1-4-13(5-2)18(16,17)10-7-6-9(3)11(8-10)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyFDWQMZGFHPGMPJ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.72
Rot. Bonds5

About 5-(diethylsulfamoyl)-2-methylbenzoic acid

5-(diethylsulfamoyl)-2-methylbenzoic acid (PubChem CID 871288) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-(diethylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(diethylsulfamoyl)-2-methylbenzoic acid
PubChem CID871288
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name5-(diethylsulfamoyl)-2-methylbenzoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H17NO4S/c1-4-13(5-2)18(16,17)10-7-6-9(3)11(8-10)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyFDWQMZGFHPGMPJ-UHFFFAOYSA-N
XLogP1.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 5-(diethylsulfamoyl)-2-methylbenzoic acid (CID 871288) is 5-(diethylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(diethylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(diethylsulfamoyl)-2-methylbenzoic acid is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-(diethylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is FDWQMZGFHPGMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-13(5-2)18(16,17)10-7-6-9(3)11(8-10)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 5-(diethylsulfamoyl)-2-methylbenzoic acid?
5-(diethylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 871288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).