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

C23H33N3O6S — CID 135352555

IUPAC5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCCn1nc(C)cc1N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C23H33N3O6S/c1-5-25-22(12-17(4)24-25)26(14-16(2)3)33(29,30)19-6-7-21(20(13-19)23(27)28)32-15-18-8-10-31-11-9-18/h6-7,12-13,16,18H,5,8-11,14-15H2,1-4H3,(H,27,28)
InChIKeyBWSZJBMETHYCAT-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.57
Rot. Bonds10

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

5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid (PubChem CID 135352555) has the molecular formula C23H33N3O6S and a molecular weight of 479.60 g/mol. Its IUPAC name is 5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
PubChem CID135352555
Molecular FormulaC23H33N3O6S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Name5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCCn1nc(C)cc1N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C23H33N3O6S/c1-5-25-22(12-17(4)24-25)26(14-16(2)3)33(29,30)19-6-7-21(20(13-19)23(27)28)32-15-18-8-10-31-11-9-18/h6-7,12-13,16,18H,5,8-11,14-15H2,1-4H3,(H,27,28)
InChIKeyBWSZJBMETHYCAT-UHFFFAOYSA-N
XLogP3.57
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The IUPAC name of 5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid (CID 135352555) is 5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The canonical SMILES for 5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid is CCn1nc(C)cc1N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The InChIKey is BWSZJBMETHYCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6S/c1-5-25-22(12-17(4)24-25)26(14-16(2)3)33(29,30)19-6-7-21(20(13-19)23(27)28)32-15-18-8-10-31-11-9-18/h6-7,12-13,16,18H,5,8-11,14-15H2,1-4H3,(H,27,28).
What are the key properties of 5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid has a molecular weight of 479.60 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpropyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 135352555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).