3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine

C27H22F3NO4S — CID 162415839

IUPAC3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine
SMILESC=C1COC(c2ccc(C(F)(F)F)cc2)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C27H22F3NO4S/c1-17-7-13-21(14-8-17)36(32,33)31-15-18(2)16-34-25(19-9-11-20(12-10-19)27(28,29)30)26-24(31)22-5-3-4-6-23(22)35-26/h3-14,25H,2,15-16H2,1H3
InChIKeyQZTCAZBUNHKQRA-UHFFFAOYSA-N
MW513.54 g/mol
LogP6.63
Rot. Bonds3

About 3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine

3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine (PubChem CID 162415839) has the molecular formula C27H22F3NO4S and a molecular weight of 513.54 g/mol. Its IUPAC name is 3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine.

Molecular Properties

Compound Name3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine
PubChem CID162415839
Molecular FormulaC27H22F3NO4S
Molecular Weight513.54 g/mol
Exact Mass513.12
IUPAC Name3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine
SMILESC=C1COC(c2ccc(C(F)(F)F)cc2)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C27H22F3NO4S/c1-17-7-13-21(14-8-17)36(32,33)31-15-18(2)16-34-25(19-9-11-20(12-10-19)27(28,29)30)26-24(31)22-5-3-4-6-23(22)35-26/h3-14,25H,2,15-16H2,1H3
InChIKeyQZTCAZBUNHKQRA-UHFFFAOYSA-N
XLogP6.63
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine
CID 162415840
(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol
CID 132537509
1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine
CID 162400134
(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole
CID 53356256
(10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one
CID 164676083
1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
CID 168878096
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
(1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene
CID 135005752
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
CID 134934633
1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole
CID 134950378
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
CID 102330833

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine?
The IUPAC name of 3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine (CID 162415839) is 3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine.
What is the SMILES notation for 3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine?
The canonical SMILES for 3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine is C=C1COC(c2ccc(C(F)(F)F)cc2)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine?
The InChIKey is QZTCAZBUNHKQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO4S/c1-17-7-13-21(14-8-17)36(32,33)31-15-18(2)16-34-25(19-9-11-20(12-10-19)27(28,29)30)26-24(31)22-5-3-4-6-23(22)35-26/h3-14,25H,2,15-16H2,1H3.
What are the key properties of 3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine?
3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine has a molecular weight of 513.54 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine is sourced from PubChem (CID 162415839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).