5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid

C20H26N4O7S — CID 135352545

IUPAC5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(OCC3CCOCC3)c(C(=O)O)c2)n(C)n1
InChIInChI=1S/C20H26N4O7S/c1-23(2)19(25)16-11-18(24(3)21-16)22-32(28,29)14-4-5-17(15(10-14)20(26)27)31-12-13-6-8-30-9-7-13/h4-5,10-11,13,22H,6-9,12H2,1-3H3,(H,26,27)
InChIKeyGLGJKAQPZMFEIU-UHFFFAOYSA-N
MW466.52 g/mol
LogP1.43
Rot. Bonds8

About 5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid

5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid (PubChem CID 135352545) has the molecular formula C20H26N4O7S and a molecular weight of 466.52 g/mol. Its IUPAC name is 5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
PubChem CID135352545
Molecular FormulaC20H26N4O7S
Molecular Weight466.52 g/mol
Exact Mass466.15
IUPAC Name5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(OCC3CCOCC3)c(C(=O)O)c2)n(C)n1
InChIInChI=1S/C20H26N4O7S/c1-23(2)19(25)16-11-18(24(3)21-16)22-32(28,29)14-4-5-17(15(10-14)20(26)27)31-12-13-6-8-30-9-7-13/h4-5,10-11,13,22H,6-9,12H2,1-3H3,(H,26,27)
InChIKeyGLGJKAQPZMFEIU-UHFFFAOYSA-N
XLogP1.43
TPSA140.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The IUPAC name of 5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid (CID 135352545) is 5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The canonical SMILES for 5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid is CN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(OCC3CCOCC3)c(C(=O)O)c2)n(C)n1.
What is the InChIKey of 5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The InChIKey is GLGJKAQPZMFEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O7S/c1-23(2)19(25)16-11-18(24(3)21-16)22-32(28,29)14-4-5-17(15(10-14)20(26)27)31-12-13-6-8-30-9-7-13/h4-5,10-11,13,22H,6-9,12H2,1-3H3,(H,26,27).
What are the key properties of 5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid has a molecular weight of 466.52 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylcarbamoyl)-1-methylpyrazol-5-yl]sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 135352545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).