5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid

C31H32N4O8S — CID 83272624

IUPAC5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(C)c(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)C(C)C)cc2S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C31H32N4O8S/c1-17(2)29(36)33-22-9-11-25(27(14-22)44(39,40)32-15-21-8-10-24-26(13-21)42-16-41-24)43-30-20(5)28(31(37)38)34-35(30)23-12-18(3)6-7-19(23)4/h6-14,17,32H,15-16H2,1-5H3,(H,33,36)(H,37,38)
InChIKeyYJYZTBRGQPBHCD-UHFFFAOYSA-N
MW620.68 g/mol
LogP5.09
Rot. Bonds10

About 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid

5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 83272624) has the molecular formula C31H32N4O8S and a molecular weight of 620.68 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
PubChem CID83272624
Molecular FormulaC31H32N4O8S
Molecular Weight620.68 g/mol
Exact Mass620.19
IUPAC Name5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(C)c(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)C(C)C)cc2S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C31H32N4O8S/c1-17(2)29(36)33-22-9-11-25(27(14-22)44(39,40)32-15-21-8-10-24-26(13-21)42-16-41-24)43-30-20(5)28(31(37)38)34-35(30)23-12-18(3)6-7-19(23)4/h6-14,17,32H,15-16H2,1-5H3,(H,33,36)(H,37,38)
InChIKeyYJYZTBRGQPBHCD-UHFFFAOYSA-N
XLogP5.09
TPSA158.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid (CID 83272624) is 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid is Cc1ccc(C)c(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)C(C)C)cc2S(=O)(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is YJYZTBRGQPBHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O8S/c1-17(2)29(36)33-22-9-11-25(27(14-22)44(39,40)32-15-21-8-10-24-26(13-21)42-16-41-24)43-30-20(5)28(31(37)38)34-35(30)23-12-18(3)6-7-19(23)4/h6-14,17,32H,15-16H2,1-5H3,(H,33,36)(H,37,38).
What are the key properties of 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid?
5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 620.68 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83272624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).