N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide

C26H35FN2O7S — CID 170345461

About N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide

N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide (PubChem CID 170345461) has the molecular formula C26H35FN2O7S and a molecular weight of 538.64 g/mol. Its IUPAC name is N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide
• PubChem CID: 170345461
• Molecular Formula: C26H35FN2O7S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.21
• IUPAC Name: N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide
• SMILES: CCOc1cc(NC(=O)C(C)C(O)C2CCCOC2)ccc1S(=O)(=O)Nc1cccc(OC(C)(C)F)c1
• InChI: InChI=1S/C26H35FN2O7S/c1-5-35-22-15-19(28-25(31)17(2)24(30)18-8-7-13-34-16-18)11-12-23(22)37(32,33)29-20-9-6-10-21(14-20)36-26(3,4)27/h6,9-12,14-15,17-18,24,29-30H,5,7-8,13,16H2,1-4H3,(H,28,31)
• InChIKey: ARQFSGJSNUZIQT-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide?

The IUPAC name of N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide (CID 170345461) is N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide.

What is the SMILES notation for N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide?

The canonical SMILES for N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide is CCOc1cc(NC(=O)C(C)C(O)C2CCCOC2)ccc1S(=O)(=O)Nc1cccc(OC(C)(C)F)c1.

What is the InChIKey of N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide?

The InChIKey is ARQFSGJSNUZIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O7S/c1-5-35-22-15-19(28-25(31)17(2)24(30)18-8-7-13-34-16-18)11-12-23(22)37(32,33)29-20-9-6-10-21(14-20)36-26(3,4)27/h6,9-12,14-15,17-18,24,29-30H,5,7-8,13,16H2,1-4H3,(H,28,31).

What are the key properties of N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide?

N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide has a molecular weight of 538.64 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide is sourced from PubChem (CID 170345461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).