5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid

C26H32N4O6S — CID 83286089

IUPAC5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCCC(C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccccc2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H32N4O6S/c1-7-16(2)23(31)27-18-13-14-20(21(15-18)37(34,35)29-26(4,5)6)36-24-17(3)22(25(32)33)28-30(24)19-11-9-8-10-12-19/h8-16,29H,7H2,1-6H3,(H,27,31)(H,32,33)
InChIKeyADVBYONJRNNRNO-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.73
Rot. Bonds9

About 5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid

5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (PubChem CID 83286089) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is 5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
PubChem CID83286089
Molecular FormulaC26H32N4O6S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC Name5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCCC(C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccccc2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H32N4O6S/c1-7-16(2)23(31)27-18-13-14-20(21(15-18)37(34,35)29-26(4,5)6)36-24-17(3)22(25(32)33)28-30(24)19-11-9-8-10-12-19/h8-16,29H,7H2,1-6H3,(H,27,31)(H,32,33)
InChIKeyADVBYONJRNNRNO-UHFFFAOYSA-N
XLogP4.73
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (CID 83286089) is 5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is CCC(C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccccc2)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is ADVBYONJRNNRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-7-16(2)23(31)27-18-13-14-20(21(15-18)37(34,35)29-26(4,5)6)36-24-17(3)22(25(32)33)28-30(24)19-11-9-8-10-12-19/h8-16,29H,7H2,1-6H3,(H,27,31)(H,32,33).
What are the key properties of 5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 528.63 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83286089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).