N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide

C45H49FN4O14S — CID 51003354

About N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide

N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 51003354) has the molecular formula C45H49FN4O14S and a molecular weight of 920.97 g/mol. Its IUPAC name is N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide
• PubChem CID: 51003354
• Molecular Formula: C45H49FN4O14S
• Molecular Weight: 920.97 g/mol
• Exact Mass: 920.30
• IUPAC Name: N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide
• SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CN(C)S(=O)(=O)c4ccc(F)cc4)nn3)c2)cc1
• InChI: InChI=1S/C45H49FN4O14S/c1-49(65(53,54)36-12-8-33(46)9-13-36)27-34-28-50(48-47-34)15-16-58-17-18-59-19-20-60-21-22-61-41-25-30(24-40(56-3)43(41)57-4)23-37-42(31-5-14-38-39(26-31)63-29-62-38)44(51)64-45(37,52)32-6-10-35(55-2)11-7-32/h5-14,24-26,28,52H,15-23,27,29H2,1-4H3
• InChIKey: WIOFPVOESNSLDC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 197.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.97
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?

The IUPAC name of N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide (CID 51003354) is N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide.

What is the SMILES notation for N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?

The canonical SMILES for N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CN(C)S(=O)(=O)c4ccc(F)cc4)nn3)c2)cc1.

What is the InChIKey of N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?

The InChIKey is WIOFPVOESNSLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN4O14S/c1-49(65(53,54)36-12-8-33(46)9-13-36)27-34-28-50(48-47-34)15-16-58-17-18-59-19-20-60-21-22-61-41-25-30(24-40(56-3)43(41)57-4)23-37-42(31-5-14-38-39(26-31)63-29-62-38)44(51)64-45(37,52)32-6-10-35(55-2)11-7-32/h5-14,24-26,28,52H,15-23,27,29H2,1-4H3.

What are the key properties of N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?

N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 920.97 g/mol, XLogP of 4.52, 24 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 51003354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).