5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide

C24H31N5O7S — CID 98444290

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

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide (PubChem CID 98444290) has the molecular formula C24H31N5O7S and a molecular weight of 533.61 g/mol. Its IUPAC name is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 98444290
• Molecular Formula: C24H31N5O7S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.19
• IUPAC Name: 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-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)nn1C(C)(C)C
• InChI: InChI=1S/C24H31N5O7S/c1-7-15(2)27-37(33,34)20-13-17(29(31)32)10-11-19(20)36-23-16(3)21(26-28(23)24(4,5)6)22(30)25-14-18-9-8-12-35-18/h8-13,15,27H,7,14H2,1-6H3,(H,25,30)/t15-/m1/s1
• InChIKey: IKKVZAWSPNPHJF-OAHLLOKOSA-N
• XLogP: 4.25
• TPSA: 158.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.25
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-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide (CID 98444290) is 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-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)nn1C(C)(C)C.

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

The InChIKey is IKKVZAWSPNPHJF-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H31N5O7S/c1-7-15(2)27-37(33,34)20-13-17(29(31)32)10-11-19(20)36-23-16(3)21(26-28(23)24(4,5)6)22(30)25-14-18-9-8-12-35-18/h8-13,15,27H,7,14H2,1-6H3,(H,25,30)/t15-/m1/s1.

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

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 98444290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).