4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide

C32H31N3O5S — CID 22324949

About 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide

4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide (PubChem CID 22324949) has the molecular formula C32H31N3O5S and a molecular weight of 569.68 g/mol. Its IUPAC name is 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
• PubChem CID: 22324949
• Molecular Formula: C32H31N3O5S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.20
• IUPAC Name: 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
• SMILES: C=CCNC(=O)c1ccc(S(=O)(=O)Cc2c(OC(Cn3ccnc3)c3ccccc3)ccc3c2CCCC3=O)cc1
• InChI: InChI=1S/C32H31N3O5S/c1-2-17-34-32(37)24-11-13-25(14-12-24)41(38,39)21-28-26-9-6-10-29(36)27(26)15-16-30(28)40-31(20-35-19-18-33-22-35)23-7-4-3-5-8-23/h2-5,7-8,11-16,18-19,22,31H,1,6,9-10,17,20-21H2,(H,34,37)
• InChIKey: DSWPHTCWTDDEHU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 107.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide?

The IUPAC name of 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide (CID 22324949) is 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide.

What is the SMILES notation for 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide?

The canonical SMILES for 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(S(=O)(=O)Cc2c(OC(Cn3ccnc3)c3ccccc3)ccc3c2CCCC3=O)cc1.

What is the InChIKey of 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide?

The InChIKey is DSWPHTCWTDDEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5S/c1-2-17-34-32(37)24-11-13-25(14-12-24)41(38,39)21-28-26-9-6-10-29(36)27(26)15-16-30(28)40-31(20-35-19-18-33-22-35)23-7-4-3-5-8-23/h2-5,7-8,11-16,18-19,22,31H,1,6,9-10,17,20-21H2,(H,34,37).

What are the key properties of 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide?

4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide has a molecular weight of 569.68 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 22324949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).