N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide

C27H36N4O4S — CID 3311141

About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 3311141) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide
• PubChem CID: 3311141
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide
• SMILES: COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C27H36N4O4S/c1-20-11-13-23(14-12-20)36(33,34)30(15-8-16-35-6)19-26(32)28-25-18-24(27(3,4)5)29-31(25)22-10-7-9-21(2)17-22/h7,9-14,17-18H,8,15-16,19H2,1-6H3,(H,28,32)
• InChIKey: JSXWBSZZJGTVQA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide (CID 3311141) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide?

The InChIKey is JSXWBSZZJGTVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-20-11-13-23(14-12-20)36(33,34)30(15-8-16-35-6)19-26(32)28-25-18-24(27(3,4)5)29-31(25)22-10-7-9-21(2)17-22/h7,9-14,17-18H,8,15-16,19H2,1-6H3,(H,28,32).

What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide?

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 512.68 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 3311141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).