[2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate

C19H24F3N2O9PS-2 — CID 154504784

About [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate

[2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate (PubChem CID 154504784) has the molecular formula C19H24F3N2O9PS-2 and a molecular weight of 544.44 g/mol. Its IUPAC name is [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate.

Molecular Properties

• Compound Name: [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate
• PubChem CID: 154504784
• Molecular Formula: C19H24F3N2O9PS-2
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.09
• IUPAC Name: [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate
• SMILES: CN(C1COC2(CCN(C(=O)OC(COP(=O)([O-])[O-])C(F)(F)F)CC2)C1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H26F3N2O9PS/c1-23(35(29,30)15-5-3-2-4-6-15)14-11-18(31-12-14)7-9-24(10-8-18)17(25)33-16(19(20,21)22)13-32-34(26,27)28/h2-6,14,16H,7-13H2,1H3,(H2,26,27,28)/p-2
• InChIKey: MQXDLRKNMUIMPR-UHFFFAOYSA-L
• XLogP: 0.84
• TPSA: 148.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate?

The IUPAC name of [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate (CID 154504784) is [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate.

What is the SMILES notation for [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate?

The canonical SMILES for [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate is CN(C1COC2(CCN(C(=O)OC(COP(=O)([O-])[O-])C(F)(F)F)CC2)C1)S(=O)(=O)c1ccccc1.

What is the InChIKey of [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate?

The InChIKey is MQXDLRKNMUIMPR-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H26F3N2O9PS/c1-23(35(29,30)15-5-3-2-4-6-15)14-11-18(31-12-14)7-9-24(10-8-18)17(25)33-16(19(20,21)22)13-32-34(26,27)28/h2-6,14,16H,7-13H2,1H3,(H2,26,27,28)/p-2.

What are the key properties of [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate?

[2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate has a molecular weight of 544.44 g/mol, XLogP of 0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate is sourced from PubChem (CID 154504784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).