[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C22H25N3O6S2 — CID 42590403

About [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 42590403) has the molecular formula C22H25N3O6S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
• PubChem CID: 42590403
• Molecular Formula: C22H25N3O6S2
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.12
• IUPAC Name: [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
• SMILES: CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1
• InChI: InChI=1S/C22H25N3O6S2/c1-13(2)25-33(29,30)16-10-8-15(9-11-16)23-21(27)14(3)31-20(26)12-19-22(28)24-17-6-4-5-7-18(17)32-19/h4-11,13-14,19,25H,12H2,1-3H3,(H,23,27)(H,24,28)/t14-,19+/m1/s1
• InChIKey: NQVORVFFBQYCFW-KUHUBIRLSA-N
• XLogP: 2.75
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

The IUPAC name of [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 42590403) is [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

What is the SMILES notation for [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

The canonical SMILES for [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1.

What is the InChIKey of [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

The InChIKey is NQVORVFFBQYCFW-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H25N3O6S2/c1-13(2)25-33(29,30)16-10-8-15(9-11-16)23-21(27)14(3)31-20(26)12-19-22(28)24-17-6-4-5-7-18(17)32-19/h4-11,13-14,19,25H,12H2,1-3H3,(H,23,27)(H,24,28)/t14-,19+/m1/s1.

What are the key properties of [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 491.59 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 42590403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).