(5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one

C24H26F2N2O4S — CID 155987306

IUPAC(5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one
SMILESO=C1NCC2(C/C=C/CCOc3ccccc31)CCN(S(=O)(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C24H26F2N2O4S/c25-20-9-8-18(16-21(20)26)33(30,31)28-13-11-24(12-14-28)10-4-1-5-15-32-22-7-3-2-6-19(22)23(29)27-17-24/h1-4,6-9,16H,5,10-15,17H2,(H,27,29)/b4-1+
InChIKeyKTIQLYAKNRCRRB-DAFODLJHSA-N
MW476.55 g/mol
LogP3.89
Rot. Bonds2

About (5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one

(5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one (PubChem CID 155987306) has the molecular formula C24H26F2N2O4S and a molecular weight of 476.55 g/mol. Its IUPAC name is (5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one.

Molecular Properties

Compound Name(5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one
PubChem CID155987306
Molecular FormulaC24H26F2N2O4S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name(5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one
SMILESO=C1NCC2(C/C=C/CCOc3ccccc31)CCN(S(=O)(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C24H26F2N2O4S/c25-20-9-8-18(16-21(20)26)33(30,31)28-13-11-24(12-14-28)10-4-1-5-15-32-22-7-3-2-6-19(22)23(29)27-17-24/h1-4,6-9,16H,5,10-15,17H2,(H,27,29)/b4-1+
InChIKeyKTIQLYAKNRCRRB-DAFODLJHSA-N
XLogP3.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
CID 171146957
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
1'-(3,4-difluorophenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618769
1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 133070068
(2S)-1'-(3-chloro-4-fluorophenyl)sulfonylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 97355035
N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide
CID 133067600
4-cyclopropylidene-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 121187202
1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 92587685
(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354830
1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 110074856
2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55341656
9-(3-chloro-4-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23909983

Frequently Asked Questions

What is the IUPAC name of (5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one?
The IUPAC name of (5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one (CID 155987306) is (5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one.
What is the SMILES notation for (5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one?
The canonical SMILES for (5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one is O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(S(=O)(=O)c1ccc(F)c(F)c1)CC2.
What is the InChIKey of (5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one?
The InChIKey is KTIQLYAKNRCRRB-DAFODLJHSA-N. The full InChI is InChI=1S/C24H26F2N2O4S/c25-20-9-8-18(16-21(20)26)33(30,31)28-13-11-24(12-14-28)10-4-1-5-15-32-22-7-3-2-6-19(22)23(29)27-17-24/h1-4,6-9,16H,5,10-15,17H2,(H,27,29)/b4-1+.
What are the key properties of (5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one?
(5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one has a molecular weight of 476.55 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1'-(3,4-difluorophenyl)sulfonylspiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-8,4'-piperidine]-11-one is sourced from PubChem (CID 155987306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).