N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide

C26H33N5O6S — CID 98260646

About N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide

N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide (PubChem CID 98260646) has the molecular formula C26H33N5O6S and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide
• PubChem CID: 98260646
• Molecular Formula: C26H33N5O6S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.22
• IUPAC Name: N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide
• SMILES: CC[C@H](C)NC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)C)c1C
• InChI: InChI=1S/C26H33N5O6S/c1-8-17(5)27-25(32)24-19(7)26(30(28-24)21-11-9-10-16(4)18(21)6)37-22-13-12-20(31(33)34)14-23(22)38(35,36)29-15(2)3/h9-15,17,29H,8H2,1-7H3,(H,27,32)/t17-/m0/s1
• InChIKey: XRGWYRAMIZBJGW-KRWDZBQOSA-N
• XLogP: 4.71
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• 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 N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide (CID 98260646) is N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide is CC[C@H](C)NC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)C)c1C.

What is the InChIKey of N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

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

What are the key properties of N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide is sourced from PubChem (CID 98260646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).