[2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium

C40H46FN2O9S2+ — CID 143104070

About [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium

[2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium (PubChem CID 143104070) has the molecular formula C40H46FN2O9S2+ and a molecular weight of 781.95 g/mol. Its IUPAC name is [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium.

Molecular Properties

• Compound Name: [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium
• PubChem CID: 143104070
• Molecular Formula: C40H46FN2O9S2+
• Molecular Weight: 781.95 g/mol
• Exact Mass: 781.26
• IUPAC Name: [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium
• SMILES: CCOCC(=O)CCc1ccc(N(Cc2cccc(-c3c(C)cc(OCC4(O)CCS(=O)CC4)cc3C)c2)S(=O)(=O)c2ccccc2[N+](=O)OC)cc1F
• InChI: InChI=1S/C40H46FN2O9S2/c1-5-51-26-34(44)16-14-31-13-15-33(24-36(31)41)42(54(48,49)38-12-7-6-11-37(38)43(46)50-4)25-30-9-8-10-32(23-30)39-28(2)21-35(22-29(39)3)52-27-40(45)17-19-53(47)20-18-40/h6-13,15,21-24,45H,5,14,16-20,25-27H2,1-4H3/q+1
• InChIKey: KBTBZTDXULNQFM-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 139.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.95
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium?

The IUPAC name of [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium (CID 143104070) is [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium.

What is the SMILES notation for [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium?

The canonical SMILES for [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium is CCOCC(=O)CCc1ccc(N(Cc2cccc(-c3c(C)cc(OCC4(O)CCS(=O)CC4)cc3C)c2)S(=O)(=O)c2ccccc2[N+](=O)OC)cc1F.

What is the InChIKey of [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium?

The InChIKey is KBTBZTDXULNQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN2O9S2/c1-5-51-26-34(44)16-14-31-13-15-33(24-36(31)41)42(54(48,49)38-12-7-6-11-37(38)43(46)50-4)25-30-9-8-10-32(23-30)39-28(2)21-35(22-29(39)3)52-27-40(45)17-19-53(47)20-18-40/h6-13,15,21-24,45H,5,14,16-20,25-27H2,1-4H3/q+1.

What are the key properties of [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium?

[2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium has a molecular weight of 781.95 g/mol, XLogP of 6.67, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 143104070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).