5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid

C13H19NO5S — CID 60951704

IUPAC5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid
SMILESCCCN(CCO)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C13H19NO5S/c1-3-6-14(7-8-15)20(18,19)11-5-4-10(2)12(9-11)13(16)17/h4-5,9,15H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyRWYJSSYMKITFGU-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.09
Rot. Bonds7

About 5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid

5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 60951704) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID60951704
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid
SMILESCCCN(CCO)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C13H19NO5S/c1-3-6-14(7-8-15)20(18,19)11-5-4-10(2)12(9-11)13(16)17/h4-5,9,15H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyRWYJSSYMKITFGU-UHFFFAOYSA-N
XLogP1.09
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid (CID 60951704) is 5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid is CCCN(CCO)S(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is RWYJSSYMKITFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-6-14(7-8-15)20(18,19)11-5-4-10(2)12(9-11)13(16)17/h4-5,9,15H,3,6-8H2,1-2H3,(H,16,17).
What are the key properties of 5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid?
5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 60951704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).