(2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide

C22H26F3N3O6S — CID 169204669

About (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide

(2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide (PubChem CID 169204669) has the molecular formula C22H26F3N3O6S and a molecular weight of 517.53 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide
• PubChem CID: 169204669
• Molecular Formula: C22H26F3N3O6S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.15
• IUPAC Name: (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide
• SMILES: CCOc1cc(NC(=O)[C@@H](NC(C)=O)C(C)C)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C22H26F3N3O6S/c1-5-33-18-12-15(27-21(30)20(13(2)3)26-14(4)29)9-10-19(18)35(31,32)28-16-7-6-8-17(11-16)34-22(23,24)25/h6-13,20,28H,5H2,1-4H3,(H,26,29)(H,27,30)/t20-/m0/s1
• InChIKey: VLFIKFBRBVNORT-FQEVSTJZSA-N
• XLogP: 3.88
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide?

The IUPAC name of (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide (CID 169204669) is (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide is CCOc1cc(NC(=O)[C@@H](NC(C)=O)C(C)C)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1.

What is the InChIKey of (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide?

The InChIKey is VLFIKFBRBVNORT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26F3N3O6S/c1-5-33-18-12-15(27-21(30)20(13(2)3)26-14(4)29)9-10-19(18)35(31,32)28-16-7-6-8-17(11-16)34-22(23,24)25/h6-13,20,28H,5H2,1-4H3,(H,26,29)(H,27,30)/t20-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide?

(2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide has a molecular weight of 517.53 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 169204669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).