4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide

C23H26N4O5S2 — CID 2531523

About 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide

4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide (PubChem CID 2531523) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide
• PubChem CID: 2531523
• Molecular Formula: C23H26N4O5S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.13
• IUPAC Name: 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide
• SMILES: CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C)C)cc1
• InChI: InChI=1S/C23H26N4O5S2/c1-4-32-18-9-5-16(6-10-18)21(28)26-20(15(2)3)22(29)25-17-7-11-19(12-8-17)34(30,31)27-23-24-13-14-33-23/h5-15,20H,4H2,1-3H3,(H,24,27)(H,25,29)(H,26,28)/t20-/m0/s1
• InChIKey: HSGFSFXZZOGDHJ-FQEVSTJZSA-N
• XLogP: 3.74
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide?

The IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide (CID 2531523) is 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide.

What is the SMILES notation for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide?

The canonical SMILES for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide is CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C)C)cc1.

What is the InChIKey of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide?

The InChIKey is HSGFSFXZZOGDHJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-4-32-18-9-5-16(6-10-18)21(28)26-20(15(2)3)22(29)25-17-7-11-19(12-8-17)34(30,31)27-23-24-13-14-33-23/h5-15,20H,4H2,1-3H3,(H,24,27)(H,25,29)(H,26,28)/t20-/m0/s1.

What are the key properties of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide?

4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide has a molecular weight of 502.62 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide is sourced from PubChem (CID 2531523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).