N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide

C20H26FN5O5S — CID 146069751

About N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide

N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide (PubChem CID 146069751) has the molecular formula C20H26FN5O5S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
• PubChem CID: 146069751
• Molecular Formula: C20H26FN5O5S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.16
• IUPAC Name: N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)NCc1nnn2c1COC1(CCN(C(=O)COc3ccc(F)cc3)C1)C2
• InChI: InChI=1S/C20H26FN5O5S/c1-2-9-32(28,29)22-10-17-18-11-31-20(14-26(18)24-23-17)7-8-25(13-20)19(27)12-30-16-5-3-15(21)4-6-16/h3-6,22H,2,7-14H2,1H3
• InChIKey: QKPHXXUHEPSJMA-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?

The IUPAC name of N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide (CID 146069751) is N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide.

What is the SMILES notation for N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?

The canonical SMILES for N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1nnn2c1COC1(CCN(C(=O)COc3ccc(F)cc3)C1)C2.

What is the InChIKey of N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?

The InChIKey is QKPHXXUHEPSJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O5S/c1-2-9-32(28,29)22-10-17-18-11-31-20(14-26(18)24-23-17)7-8-25(13-20)19(27)12-30-16-5-3-15(21)4-6-16/h3-6,22H,2,7-14H2,1H3.

What are the key properties of N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide?

N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide has a molecular weight of 467.52 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1'-[2-(4-fluorophenoxy)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 146069751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).