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

C28H30N4O7S — CID 83276755

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

5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (PubChem CID 83276755) has the molecular formula C28H30N4O7S and a molecular weight of 566.64 g/mol. Its IUPAC name is 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
• PubChem CID: 83276755
• Molecular Formula: C28H30N4O7S
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.18
• IUPAC Name: 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)nn(-c2ccccc2)c1Oc1ccc(NC(=O)CC(C)(C)C)cc1S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C28H30N4O7S/c1-18-25(27(34)35)31-32(20-9-6-5-7-10-20)26(18)39-22-13-12-19(30-24(33)16-28(2,3)4)15-23(22)40(36,37)29-17-21-11-8-14-38-21/h5-15,29H,16-17H2,1-4H3,(H,30,33)(H,34,35)
• InChIKey: OXTDDXRJLBCKSF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 152.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?

The IUPAC name of 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (CID 83276755) is 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?

The canonical SMILES for 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccccc2)c1Oc1ccc(NC(=O)CC(C)(C)C)cc1S(=O)(=O)NCc1ccco1.

What is the InChIKey of 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?

The InChIKey is OXTDDXRJLBCKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7S/c1-18-25(27(34)35)31-32(20-9-6-5-7-10-20)26(18)39-22-13-12-19(30-24(33)16-28(2,3)4)15-23(22)40(36,37)29-17-21-11-8-14-38-21/h5-15,29H,16-17H2,1-4H3,(H,30,33)(H,34,35).

What are the key properties of 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?

5-[4-(3,3-dimethylbutanoylamino)-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, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,3-dimethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83276755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).