5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide

C23H35N5O6S — CID 97473380

About 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 97473380) has the molecular formula C23H35N5O6S and a molecular weight of 509.63 g/mol. Its IUPAC name is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 97473380
• Molecular Formula: C23H35N5O6S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.23
• IUPAC Name: 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1C(C)(C)C
• InChI: InChI=1S/C23H35N5O6S/c1-9-15(4)26-35(32,33)19-12-17(28(30)31)10-11-18(19)34-22-16(5)20(21(29)24-13-14(2)3)25-27(22)23(6,7)8/h10-12,14-15,26H,9,13H2,1-8H3,(H,24,29)/t15-/m0/s1
• InChIKey: PSKPIGYPQMRSHK-HNNXBMFYSA-N
• XLogP: 4.11
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	4.11
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-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?

The IUPAC name of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide (CID 97473380) is 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide is CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1C(C)(C)C.

What is the InChIKey of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?

The InChIKey is PSKPIGYPQMRSHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H35N5O6S/c1-9-15(4)26-35(32,33)19-12-17(28(30)31)10-11-18(19)34-22-16(5)20(21(29)24-13-14(2)3)25-27(22)23(6,7)8/h10-12,14-15,26H,9,13H2,1-8H3,(H,24,29)/t15-/m0/s1.

What are the key properties of 5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 4.11, 10 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-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 97473380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).