5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide

C26H33N5O6S — CID 98274984

About 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide (PubChem CID 98274984) has the molecular formula C26H33N5O6S and a molecular weight of 543.65 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide
• PubChem CID: 98274984
• Molecular Formula: C26H33N5O6S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.22
• IUPAC Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide
• SMILES: CCCNC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@@H](C)CC)c1C
• InChI: InChI=1S/C26H33N5O6S/c1-7-14-27-25(32)24-19(6)26(30(28-24)21-11-9-10-16(3)18(21)5)37-22-13-12-20(31(33)34)15-23(22)38(35,36)29-17(4)8-2/h9-13,15,17,29H,7-8,14H2,1-6H3,(H,27,32)/t17-/m0/s1
• InChIKey: WMDLPSXTLGDPJU-KRWDZBQOSA-N
• XLogP: 4.71
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide?

The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide (CID 98274984) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide?

The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide is CCCNC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N[C@@H](C)CC)c1C.

What is the InChIKey of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide?

The InChIKey is WMDLPSXTLGDPJU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33N5O6S/c1-7-14-27-25(32)24-19(6)26(30(28-24)21-11-9-10-16(3)18(21)5)37-22-13-12-20(31(33)34)15-23(22)38(35,36)29-17(4)8-2/h9-13,15,17,29H,7-8,14H2,1-6H3,(H,27,32)/t17-/m0/s1.

What are the key properties of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide?

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide is sourced from PubChem (CID 98274984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).