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

C32H31N3O5S — CID 22324659

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

2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide (PubChem CID 22324659) has the molecular formula C32H31N3O5S and a molecular weight of 569.68 g/mol. Its IUPAC name is 2-[[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: 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
• PubChem CID: 22324659
• Molecular Formula: C32H31N3O5S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.20
• IUPAC Name: 2-[[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)c1ccccc1S(=O)(=O)Cc1c(OC(Cn2ccnc2)c2ccccc2)ccc2c1CCCC2=O
• InChI: InChI=1S/C32H31N3O5S/c1-2-17-34-32(37)26-11-6-7-14-31(26)41(38,39)21-27-24-12-8-13-28(36)25(24)15-16-29(27)40-30(20-35-19-18-33-22-35)23-9-4-3-5-10-23/h2-7,9-11,14-16,18-19,22,30H,1,8,12-13,17,20-21H2,(H,34,37)
• InChIKey: MLFMLWQFDLXYQK-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 2-[[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 2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide (CID 22324659) is 2-[[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 2-[[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 2-[[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)c1ccccc1S(=O)(=O)Cc1c(OC(Cn2ccnc2)c2ccccc2)ccc2c1CCCC2=O.

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

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

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

2-[[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 2-[[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 22324659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).