(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H24N2O3S2 — CID 7144235

IUPAC(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccccc4)C2)C3)cc1
InChIInChI=1S/C24H24N2O3S2/c1-30-20-9-7-18(8-10-20)22-11-12-23(27)26-15-17-13-19(24(22)26)16-25(14-17)31(28,29)21-5-3-2-4-6-21/h2-12,17,19H,13-16H2,1H3/t17-,19+/m0/s1
InChIKeyAESNOTOKMBDWCP-PKOBYXMFSA-N
MW452.60 g/mol
LogP4.05
Rot. Bonds4

About (1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7144235) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7144235
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC Name(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccccc4)C2)C3)cc1
InChIInChI=1S/C24H24N2O3S2/c1-30-20-9-7-18(8-10-20)22-11-12-23(27)26-15-17-13-19(24(22)26)16-25(14-17)31(28,29)21-5-3-2-4-6-21/h2-12,17,19H,13-16H2,1H3/t17-,19+/m0/s1
InChIKeyAESNOTOKMBDWCP-PKOBYXMFSA-N
XLogP4.05
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-(benzenesulfonyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452336
(1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162806080
(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
(1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809735
3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454136
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
N-[(1S,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide
CID 162807433
N-[4-[11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide
CID 78524923
11-(4-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452436
N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide
CID 7685402
(1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163069490

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7144235) is (1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccccc4)C2)C3)cc1.
What is the InChIKey of (1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is AESNOTOKMBDWCP-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-30-20-9-7-18(8-10-20)22-11-12-23(27)26-15-17-13-19(24(22)26)16-25(14-17)31(28,29)21-5-3-2-4-6-21/h2-12,17,19H,13-16H2,1H3/t17-,19+/m0/s1.
What are the key properties of (1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 452.60 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7144235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).