N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide

C26H27N5O9S — CID 83276735

About N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide

N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 83276735) has the molecular formula C26H27N5O9S and a molecular weight of 585.60 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 83276735
• Molecular Formula: C26H27N5O9S
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.15
• IUPAC Name: N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
• SMILES: COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1-c1ccc(OC)cc1
• InChI: InChI=1S/C26H27N5O9S/c1-17-24(25(32)27-16-21-5-4-13-39-21)29-30(18-6-9-20(38-3)10-7-18)26(17)40-22-11-8-19(31(33)34)15-23(22)41(35,36)28-12-14-37-2/h4-11,13,15,28H,12,14,16H2,1-3H3,(H,27,32)
• InChIKey: PSPWNTTXXAEVLV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 177.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (CID 83276735) is N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1-c1ccc(OC)cc1.

What is the InChIKey of N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is PSPWNTTXXAEVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O9S/c1-17-24(25(32)27-16-21-5-4-13-39-21)29-30(18-6-9-20(38-3)10-7-18)26(17)40-22-11-8-19(31(33)34)15-23(22)41(35,36)28-12-14-37-2/h4-11,13,15,28H,12,14,16H2,1-3H3,(H,27,32).

What are the key properties of N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 585.60 g/mol, XLogP of 3.34, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 83276735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).