5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid

C19H25N3O6S — CID 135352543

IUPAC5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCCn1nc(C)cc1NS(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C19H25N3O6S/c1-3-22-18(10-13(2)20-22)21-29(25,26)15-4-5-17(16(11-15)19(23)24)28-12-14-6-8-27-9-7-14/h4-5,10-11,14,21H,3,6-9,12H2,1-2H3,(H,23,24)
InChIKeyQQCDURPOYJHQFT-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.52
Rot. Bonds8

About 5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid

5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid (PubChem CID 135352543) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is 5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
PubChem CID135352543
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCCn1nc(C)cc1NS(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C19H25N3O6S/c1-3-22-18(10-13(2)20-22)21-29(25,26)15-4-5-17(16(11-15)19(23)24)28-12-14-6-8-27-9-7-14/h4-5,10-11,14,21H,3,6-9,12H2,1-2H3,(H,23,24)
InChIKeyQQCDURPOYJHQFT-UHFFFAOYSA-N
XLogP2.52
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The IUPAC name of 5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid (CID 135352543) is 5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The canonical SMILES for 5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid is CCn1nc(C)cc1NS(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The InChIKey is QQCDURPOYJHQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-3-22-18(10-13(2)20-22)21-29(25,26)15-4-5-17(16(11-15)19(23)24)28-12-14-6-8-27-9-7-14/h4-5,10-11,14,21H,3,6-9,12H2,1-2H3,(H,23,24).
What are the key properties of 5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid has a molecular weight of 423.49 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-5-methylpyrazol-3-yl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 135352543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).