(1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C21H23NO4S — CID 99844358

IUPAC(1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCc1ccc(S(=O)(=O)[C@H]2C(=O)N(C)[C@@]3(C)C[C@H]2c2ccccc2O3)cc1C
InChIInChI=1S/C21H23NO4S/c1-13-9-10-15(11-14(13)2)27(24,25)19-17-12-21(3,22(4)20(19)23)26-18-8-6-5-7-16(17)18/h5-11,17,19H,12H2,1-4H3/t17-,19+,21+/m0/s1
InChIKeyARPMGSDUMKEKFQ-FBBABVLZSA-N
MW385.49 g/mol
LogP3.20
Rot. Bonds2

About (1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

(1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 99844358) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name(1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID99844358
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCc1ccc(S(=O)(=O)[C@H]2C(=O)N(C)[C@@]3(C)C[C@H]2c2ccccc2O3)cc1C
InChIInChI=1S/C21H23NO4S/c1-13-9-10-15(11-14(13)2)27(24,25)19-17-12-21(3,22(4)20(19)23)26-18-8-6-5-7-16(17)18/h5-11,17,19H,12H2,1-4H3/t17-,19+,21+/m0/s1
InChIKeyARPMGSDUMKEKFQ-FBBABVLZSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of (1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 99844358) is (1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for (1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for (1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is Cc1ccc(S(=O)(=O)[C@H]2C(=O)N(C)[C@@]3(C)C[C@H]2c2ccccc2O3)cc1C.
What is the InChIKey of (1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is ARPMGSDUMKEKFQ-FBBABVLZSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-13-9-10-15(11-14(13)2)27(24,25)19-17-12-21(3,22(4)20(19)23)26-18-8-6-5-7-16(17)18/h5-11,17,19H,12H2,1-4H3/t17-,19+,21+/m0/s1.
What are the key properties of (1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
(1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 385.49 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 99844358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).