5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid

C28H30N4O7S — CID 83276749

IUPAC5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCCC(CC)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccccc2)c(S(=O)(=O)NCc2ccco2)c1
InChIInChI=1S/C28H30N4O7S/c1-4-19(5-2)26(33)30-20-13-14-23(24(16-20)40(36,37)29-17-22-12-9-15-38-22)39-27-18(3)25(28(34)35)31-32(27)21-10-7-6-8-11-21/h6-16,19,29H,4-5,17H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyQDLLHZFFTOROSJ-UHFFFAOYSA-N
MW566.64 g/mol
LogP5.12
Rot. Bonds12

About 5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid

5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (PubChem CID 83276749) has the molecular formula C28H30N4O7S and a molecular weight of 566.64 g/mol. Its IUPAC name is 5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
PubChem CID83276749
Molecular FormulaC28H30N4O7S
Molecular Weight566.64 g/mol
Exact Mass566.18
IUPAC Name5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCCC(CC)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccccc2)c(S(=O)(=O)NCc2ccco2)c1
InChIInChI=1S/C28H30N4O7S/c1-4-19(5-2)26(33)30-20-13-14-23(24(16-20)40(36,37)29-17-22-12-9-15-38-22)39-27-18(3)25(28(34)35)31-32(27)21-10-7-6-8-11-21/h6-16,19,29H,4-5,17H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyQDLLHZFFTOROSJ-UHFFFAOYSA-N
XLogP5.12
TPSA152.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (CID 83276749) is 5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is CCC(CC)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccccc2)c(S(=O)(=O)NCc2ccco2)c1.
What is the InChIKey of 5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is QDLLHZFFTOROSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7S/c1-4-19(5-2)26(33)30-20-13-14-23(24(16-20)40(36,37)29-17-22-12-9-15-38-22)39-27-18(3)25(28(34)35)31-32(27)21-10-7-6-8-11-21/h6-16,19,29H,4-5,17H2,1-3H3,(H,30,33)(H,34,35).
What are the key properties of 5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 566.64 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83276749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).