5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid

C27H28N4O8S — CID 98439895

About 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 98439895) has the molecular formula C27H28N4O8S and a molecular weight of 568.61 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
• PubChem CID: 98439895
• Molecular Formula: C27H28N4O8S
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.16
• IUPAC Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
• SMILES: CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)c2ccco2)ccc1Oc1c(C)c(C(=O)O)nn1-c1ccc(OC)cc1
• InChI: InChI=1S/C27H28N4O8S/c1-5-16(2)30-40(35,36)23-15-18(28-25(32)22-7-6-14-38-22)8-13-21(23)39-26-17(3)24(27(33)34)29-31(26)19-9-11-20(37-4)12-10-19/h6-16,30H,5H2,1-4H3,(H,28,32)(H,33,34)/t16-/m0/s1
• InChIKey: XWBKHHSTERAPLS-INIZCTEOSA-N
• XLogP: 4.60
• TPSA: 161.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid?

The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid (CID 98439895) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid?

The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid is CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)c2ccco2)ccc1Oc1c(C)c(C(=O)O)nn1-c1ccc(OC)cc1.

What is the InChIKey of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid?

The InChIKey is XWBKHHSTERAPLS-INIZCTEOSA-N. The full InChI is InChI=1S/C27H28N4O8S/c1-5-16(2)30-40(35,36)23-15-18(28-25(32)22-7-6-14-38-22)8-13-21(23)39-26-17(3)24(27(33)34)29-31(26)19-9-11-20(37-4)12-10-19/h6-16,30H,5H2,1-4H3,(H,28,32)(H,33,34)/t16-/m0/s1.

What are the key properties of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid?

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 568.61 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(furan-2-carbonylamino)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 98439895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).