3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H24N2O3S — CID 78454136

IUPAC3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)N1CC2CC(C1)c1c(-c3ccccc3)ccc(=O)n1C2
InChIInChI=1S/C20H24N2O3S/c1-2-10-26(24,25)21-12-15-11-17(14-21)20-18(16-6-4-3-5-7-16)8-9-19(23)22(20)13-15/h3-9,15,17H,2,10-14H2,1H3
InChIKeyRDGLMAUPMNSFHQ-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.67
Rot. Bonds4

About 3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78454136) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID78454136
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCS(=O)(=O)N1CC2CC(C1)c1c(-c3ccccc3)ccc(=O)n1C2
InChIInChI=1S/C20H24N2O3S/c1-2-10-26(24,25)21-12-15-11-17(14-21)20-18(16-6-4-3-5-7-16)8-9-19(23)22(20)13-15/h3-9,15,17H,2,10-14H2,1H3
InChIKeyRDGLMAUPMNSFHQ-UHFFFAOYSA-N
XLogP2.67
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9R)-3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7674797
3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523033
(1R,9R)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7685277
(1R,9S)-3-(1-benzothiophen-2-yl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162883639
11-(benzenesulfonyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452336
(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144235
N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide
CID 162807514
(1R,9R)-5-(2-methylphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40724251
(1R,9R)-3-(2-fluorophenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424530
(1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162824372
(1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809944
11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 85006779

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78454136) is 3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCS(=O)(=O)N1CC2CC(C1)c1c(-c3ccccc3)ccc(=O)n1C2.
What is the InChIKey of 3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is RDGLMAUPMNSFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-2-10-26(24,25)21-12-15-11-17(14-21)20-18(16-6-4-3-5-7-16)8-9-19(23)22(20)13-15/h3-9,15,17H,2,10-14H2,1H3.
What are the key properties of 3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 372.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78454136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).