N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

C32H36N4O6S — CID 67609567

About N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 67609567) has the molecular formula C32H36N4O6S and a molecular weight of 604.73 g/mol. Its IUPAC name is N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• PubChem CID: 67609567
• Molecular Formula: C32H36N4O6S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.24
• IUPAC Name: N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• SMILES: CC(C)(C)c1cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)n(S(=O)(=O)Cc2ccccc2)n1
• InChI: InChI=1S/C32H36N4O6S/c1-32(2,3)28-21-29(36(34-28)43(39,40)22-23-9-5-4-6-10-23)33-31(38)30(37)26-13-14-27(25-12-8-7-11-24(25)26)42-20-17-35-15-18-41-19-16-35/h4-14,21H,15-20,22H2,1-3H3,(H,33,38)
• InChIKey: DQOJSMTZQPFFJX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The IUPAC name of N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 67609567) is N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is CC(C)(C)c1cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)n(S(=O)(=O)Cc2ccccc2)n1.

What is the InChIKey of N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The InChIKey is DQOJSMTZQPFFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6S/c1-32(2,3)28-21-29(36(34-28)43(39,40)22-23-9-5-4-6-10-23)33-31(38)30(37)26-13-14-27(25-12-8-7-11-24(25)26)42-20-17-35-15-18-41-19-16-35/h4-14,21H,15-20,22H2,1-3H3,(H,33,38).

What are the key properties of N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 604.73 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylsulfonyl-3-tert-butylpyrazol-5-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 67609567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).