(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene

C26H30N2O4S2 — CID 12983128

IUPAC(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
SMILESCc1ccc(S(=O)(=O)N2C/C3=C/CC4CN(S(=O)(=O)c5ccc(C)cc5)C/C4=C/CC3C2)cc1
InChIInChI=1S/C26H30N2O4S2/c1-19-3-11-25(12-4-19)33(29,30)27-15-21-7-9-23-17-28(18-24(23)10-8-22(21)16-27)34(31,32)26-13-5-20(2)6-14-26/h3-7,10-14,22-23H,8-9,15-18H2,1-2H3/b21-7-,24-10-
InChIKeyYASWCWIOZOOWMD-DENBNGNCSA-N
MW498.67 g/mol
LogP3.89
Rot. Bonds4

About (1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene

(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene (PubChem CID 12983128) has the molecular formula C26H30N2O4S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is (1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene.

Molecular Properties

Compound Name(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
PubChem CID12983128
Molecular FormulaC26H30N2O4S2
Molecular Weight498.67 g/mol
Exact Mass498.16
IUPAC Name(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
SMILESCc1ccc(S(=O)(=O)N2C/C3=C/CC4CN(S(=O)(=O)c5ccc(C)cc5)C/C4=C/CC3C2)cc1
InChIInChI=1S/C26H30N2O4S2/c1-19-3-11-25(12-4-19)33(29,30)27-15-21-7-9-23-17-28(18-24(23)10-8-22(21)16-27)34(31,32)26-13-5-20(2)6-14-26/h3-7,10-14,22-23H,8-9,15-18H2,1-2H3/b21-7-,24-10-
InChIKeyYASWCWIOZOOWMD-DENBNGNCSA-N
XLogP3.89
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.89
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

(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10869583
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 13015124
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole
CID 101471603
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
3-ethenyl-5-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 102224159
2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608

Frequently Asked Questions

What is the IUPAC name of (1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene?
The IUPAC name of (1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene (CID 12983128) is (1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene.
What is the SMILES notation for (1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene?
The canonical SMILES for (1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene is Cc1ccc(S(=O)(=O)N2C/C3=C/CC4CN(S(=O)(=O)c5ccc(C)cc5)C/C4=C/CC3C2)cc1.
What is the InChIKey of (1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene?
The InChIKey is YASWCWIOZOOWMD-DENBNGNCSA-N. The full InChI is InChI=1S/C26H30N2O4S2/c1-19-3-11-25(12-4-19)33(29,30)27-15-21-7-9-23-17-28(18-24(23)10-8-22(21)16-27)34(31,32)26-13-5-20(2)6-14-26/h3-7,10-14,22-23H,8-9,15-18H2,1-2H3/b21-7-,24-10-.
What are the key properties of (1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene?
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene has a molecular weight of 498.67 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene is sourced from PubChem (CID 12983128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).