4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne

C33H26F6N2O5S2 — CID 160663355

IUPAC4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne
SMILESCC#CC#CC#CC#CC#CC.O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F6N2O5S2.C12H6/c22-20(23,24)15-1-5-17(6-2-15)35(30,31)28-11-9-19(10-12-28)29(13-14-34-19)36(32,33)18-7-3-16(4-8-18)21(25,26)27;1-3-5-7-9-11-12-10-8-6-4-2/h1-8H,9-14H2;1-2H3
InChIKeyRLYRAQLZDJTSPP-UHFFFAOYSA-N
MW708.70 g/mol
LogP4.97
Rot. Bonds4

About 4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne

4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne (PubChem CID 160663355) has the molecular formula C33H26F6N2O5S2 and a molecular weight of 708.70 g/mol. Its IUPAC name is 4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne.

Molecular Properties

Compound Name4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne
PubChem CID160663355
Molecular FormulaC33H26F6N2O5S2
Molecular Weight708.70 g/mol
Exact Mass708.12
IUPAC Name4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne
SMILESCC#CC#CC#CC#CC#CC.O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F6N2O5S2.C12H6/c22-20(23,24)15-1-5-17(6-2-15)35(30,31)28-11-9-19(10-12-28)29(13-14-34-19)36(32,33)18-7-3-16(4-8-18)21(25,26)27;1-3-5-7-9-11-12-10-8-6-4-2/h1-8H,9-14H2;1-2H3
InChIKeyRLYRAQLZDJTSPP-UHFFFAOYSA-N
XLogP4.97
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.70
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-aminophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]aniline
CID 59565071
4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne
CID 158030734
8-(4-methoxyphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830285
4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene
CID 144828064
4,8-bis[(3-methoxyphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane
CID 59565045
4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride
CID 157106164
4-(4-methoxyphenyl)sulfonyl-8-sulfanyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 122605910
4-(4-bromophenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane
CID 4220097
1-[4-[(8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone
CID 52918753
8-(2,5-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830263
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium
CID 8597936

Frequently Asked Questions

What is the IUPAC name of 4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne?
The IUPAC name of 4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne (CID 160663355) is 4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne.
What is the SMILES notation for 4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne?
The canonical SMILES for 4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne is CC#CC#CC#CC#CC#CC.O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne?
The InChIKey is RLYRAQLZDJTSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O5S2.C12H6/c22-20(23,24)15-1-5-17(6-2-15)35(30,31)28-11-9-19(10-12-28)29(13-14-34-19)36(32,33)18-7-3-16(4-8-18)21(25,26)27;1-3-5-7-9-11-12-10-8-6-4-2/h1-8H,9-14H2;1-2H3.
What are the key properties of 4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne?
4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne has a molecular weight of 708.70 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne is sourced from PubChem (CID 160663355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).