11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H25ClN2O3S — CID 73135303

IUPAC11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cccc(-c2ccc3n(c2=O)CC2CC3CN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1C
InChIInChI=1S/C25H25ClN2O3S/c1-16-4-3-5-22(17(16)2)23-10-11-24-19-12-18(14-28(24)25(23)29)13-27(15-19)32(30,31)21-8-6-20(26)7-9-21/h3-11,18-19H,12-15H2,1-2H3
InChIKeyIDTCTSYKZVOILL-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.59
Rot. Bonds3

About 11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 73135303) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is 11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID73135303
Molecular FormulaC25H25ClN2O3S
Molecular Weight469.01 g/mol
Exact Mass468.13
IUPAC Name11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cccc(-c2ccc3n(c2=O)CC2CC3CN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1C
InChIInChI=1S/C25H25ClN2O3S/c1-16-4-3-5-22(17(16)2)23-10-11-24-19-12-18(14-28(24)25(23)29)13-27(15-19)32(30,31)21-8-6-20(26)7-9-21/h3-11,18-19H,12-15H2,1-2H3
InChIKeyIDTCTSYKZVOILL-UHFFFAOYSA-N
XLogP4.59
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162808879
(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796348
(1R,9R)-5-(2-methylphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40724251
11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452215
(1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7113167
N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide
CID 11884447
3-[(1R,9S)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 163072804
(1R,9S)-11-(benzenesulfonyl)-5-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162915560
(1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11912434
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 11885283
dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium
CID 11885253

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 73135303) is 11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cccc(-c2ccc3n(c2=O)CC2CC3CN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1C.
What is the InChIKey of 11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IDTCTSYKZVOILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-16-4-3-5-22(17(16)2)23-10-11-24-19-12-18(14-28(24)25(23)29)13-27(15-19)32(30,31)21-8-6-20(26)7-9-21/h3-11,18-19H,12-15H2,1-2H3.
What are the key properties of 11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 469.01 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)sulfonyl-5-(2,3-dimethylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 73135303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).