5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

C26H31N5O8S — CID 98414328

About 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide

5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 98414328) has the molecular formula C26H31N5O8S and a molecular weight of 573.63 g/mol. Its IUPAC name is 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
• PubChem CID: 98414328
• Molecular Formula: C26H31N5O8S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.19
• IUPAC Name: 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
• SMILES: COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1-c1ccc(C)cc1
• InChI: InChI=1S/C26H31N5O8S/c1-17-6-8-19(9-7-17)30-26(18(2)24(29-30)25(32)27-16-21-5-4-13-38-21)39-22-11-10-20(31(33)34)15-23(22)40(35,36)28-12-14-37-3/h6-11,15,21,28H,4-5,12-14,16H2,1-3H3,(H,27,32)/t21-/m1/s1
• InChIKey: KHPBLLOECFUVNT-OAQYLSRUSA-N
• XLogP: 3.02
• TPSA: 163.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

The IUPAC name of 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide (CID 98414328) is 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

The canonical SMILES for 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1-c1ccc(C)cc1.

What is the InChIKey of 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

The InChIKey is KHPBLLOECFUVNT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N5O8S/c1-17-6-8-19(9-7-17)30-26(18(2)24(29-30)25(32)27-16-21-5-4-13-38-21)39-22-11-10-20(31(33)34)15-23(22)40(35,36)28-12-14-37-3/h6-11,15,21,28H,4-5,12-14,16H2,1-3H3,(H,27,32)/t21-/m1/s1.

What are the key properties of 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide?

5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 573.63 g/mol, XLogP of 3.02, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 98414328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).