3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid

C16H17NO4S — CID 2345113

IUPAC3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C16H17NO4S/c1-3-17(14-7-5-4-6-8-14)22(20,21)15-11-13(16(18)19)10-9-12(15)2/h4-11H,3H2,1-2H3,(H,18,19)
InChIKeyBWSIREDWHPPKSD-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.91
Rot. Bonds5

About 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid

3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 2345113) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID2345113
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C16H17NO4S/c1-3-17(14-7-5-4-6-8-14)22(20,21)15-11-13(16(18)19)10-9-12(15)2/h4-11H,3H2,1-2H3,(H,18,19)
InChIKeyBWSIREDWHPPKSD-UHFFFAOYSA-N
XLogP2.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid (CID 2345113) is 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid is CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is BWSIREDWHPPKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-3-17(14-7-5-4-6-8-14)22(20,21)15-11-13(16(18)19)10-9-12(15)2/h4-11H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid?
3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 2345113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).