5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide

C26H26FN5O7S — CID 98441942

About 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide (PubChem CID 98441942) has the molecular formula C26H26FN5O7S and a molecular weight of 571.59 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 98441942
• Molecular Formula: C26H26FN5O7S
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.15
• IUPAC Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide
• SMILES: CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1-c1cccc(F)c1
• InChI: InChI=1S/C26H26FN5O7S/c1-4-16(2)30-40(36,37)23-14-20(32(34)35)10-11-22(23)39-26-17(3)24(25(33)28-15-21-9-6-12-38-21)29-31(26)19-8-5-7-18(27)13-19/h5-14,16,30H,4,15H2,1-3H3,(H,28,33)/t16-/m0/s1
• InChIKey: VQELVZZAYSLGDQ-INIZCTEOSA-N
• XLogP: 4.62
• TPSA: 158.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide (CID 98441942) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide is CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1-c1cccc(F)c1.

What is the InChIKey of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is VQELVZZAYSLGDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26FN5O7S/c1-4-16(2)30-40(36,37)23-14-20(32(34)35)10-11-22(23)39-26-17(3)24(25(33)28-15-21-9-6-12-38-21)29-31(26)19-8-5-7-18(27)13-19/h5-14,16,30H,4,15H2,1-3H3,(H,28,33)/t16-/m0/s1.

What are the key properties of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide?

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 571.59 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 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-nitrophenoxy]-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 98441942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).