4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene

C24H26F6N2O7S2 — CID 144828064

IUPAC4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene
SMILESC=CC.O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O7S2.C3H6/c22-20(23,24)35-15-3-1-5-17(13-15)37(30,31)28-9-7-19(8-10-28)29(11-12-34-19)38(32,33)18-6-2-4-16(14-18)36-21(25,26)27;1-3-2/h1-6,13-14H,7-12H2;3H,1H2,2H3
InChIKeyHYRPGDIIPJTEEI-UHFFFAOYSA-N
MW632.60 g/mol
LogP4.88
Rot. Bonds6

About 4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene

4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene (PubChem CID 144828064) has the molecular formula C24H26F6N2O7S2 and a molecular weight of 632.60 g/mol. Its IUPAC name is 4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene.

Molecular Properties

Compound Name4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene
PubChem CID144828064
Molecular FormulaC24H26F6N2O7S2
Molecular Weight632.60 g/mol
Exact Mass632.11
IUPAC Name4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene
SMILESC=CC.O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O7S2.C3H6/c22-20(23,24)35-15-3-1-5-17(13-15)37(30,31)28-9-7-19(8-10-28)29(11-12-34-19)38(32,33)18-6-2-4-16(14-18)36-21(25,26)27;1-3-2/h1-6,13-14H,7-12H2;3H,1H2,2H3
InChIKeyHYRPGDIIPJTEEI-UHFFFAOYSA-N
XLogP4.88
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene?
The IUPAC name of 4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene (CID 144828064) is 4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene.
What is the SMILES notation for 4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene?
The canonical SMILES for 4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene is C=CC.O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene?
The InChIKey is HYRPGDIIPJTEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O7S2.C3H6/c22-20(23,24)35-15-3-1-5-17(13-15)37(30,31)28-9-7-19(8-10-28)29(11-12-34-19)38(32,33)18-6-2-4-16(14-18)36-21(25,26)27;1-3-2/h1-6,13-14H,7-12H2;3H,1H2,2H3.
What are the key properties of 4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene?
4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene has a molecular weight of 632.60 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene is sourced from PubChem (CID 144828064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).