[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C21H30N2O5S — CID 98311532

About [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 98311532) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
• PubChem CID: 98311532
• Molecular Formula: C21H30N2O5S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.19
• IUPAC Name: [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
• SMILES: CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1
• InChI: InChI=1S/C21H30N2O5S/c1-13(2)23-29(26,27)19-8-6-18(7-9-19)22-21(25)14(3)28-20(24)12-17-11-15-4-5-16(17)10-15/h6-9,13-17,23H,4-5,10-12H2,1-3H3,(H,22,25)/t14-,15-,16-,17+/m0/s1
• InChIKey: RHNVDIDQZIJJOC-LUKYLMHMSA-N
• XLogP: 3.07
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?

The IUPAC name of [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 98311532) is [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

What is the SMILES notation for [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?

The canonical SMILES for [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1.

What is the InChIKey of [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?

The InChIKey is RHNVDIDQZIJJOC-LUKYLMHMSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-13(2)23-29(26,27)19-8-6-18(7-9-19)22-21(25)14(3)28-20(24)12-17-11-15-4-5-16(17)10-15/h6-9,13-17,23H,4-5,10-12H2,1-3H3,(H,22,25)/t14-,15-,16-,17+/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?

[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 422.55 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 98311532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).