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

C26H33N5O7S — CID 98414987

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

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide (PubChem CID 98414987) has the molecular formula C26H33N5O7S and a molecular weight of 559.65 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 98414987
• Molecular Formula: C26H33N5O7S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.21
• IUPAC Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
• SMILES: CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cccc(C)c1C
• InChI: InChI=1S/C26H33N5O7S/c1-7-17(3)29-39(35,36)23-15-20(31(33)34)11-12-22(23)38-26-19(5)24(25(32)27-13-14-37-6)28-30(26)21-10-8-9-16(2)18(21)4/h8-12,15,17,29H,7,13-14H2,1-6H3,(H,27,32)/t17-/m0/s1
• InChIKey: IPULQEOPNAYAEX-KRWDZBQOSA-N
• XLogP: 3.95
• TPSA: 154.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide (CID 98414987) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide is CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cccc(C)c1C.

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

The InChIKey is IPULQEOPNAYAEX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33N5O7S/c1-7-17(3)29-39(35,36)23-15-20(31(33)34)11-12-22(23)38-26-19(5)24(25(32)27-13-14-37-6)28-30(26)21-10-8-9-16(2)18(21)4/h8-12,15,17,29H,7,13-14H2,1-6H3,(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)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide?

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 3.95, 12 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-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 98414987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).