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

C20H21NO4S — CID 18559822

IUPAC12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCc1ccc(S(=O)(=O)C2C(=O)NC3(C)CC2c2ccccc2O3)cc1C
InChIInChI=1S/C20H21NO4S/c1-12-8-9-14(10-13(12)2)26(23,24)18-16-11-20(3,21-19(18)22)25-17-7-5-4-6-15(16)17/h4-10,16,18H,11H2,1-3H3,(H,21,22)
InChIKeySDWYCGHVGZLGBK-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.86
Rot. Bonds2

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

12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 18559822) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID18559822
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCc1ccc(S(=O)(=O)C2C(=O)NC3(C)CC2c2ccccc2O3)cc1C
InChIInChI=1S/C20H21NO4S/c1-12-8-9-14(10-13(12)2)26(23,24)18-16-11-20(3,21-19(18)22)25-17-7-5-4-6-15(16)17/h4-10,16,18H,11H2,1-3H3,(H,21,22)
InChIKeySDWYCGHVGZLGBK-UHFFFAOYSA-N
XLogP2.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 18559822) is 12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is Cc1ccc(S(=O)(=O)C2C(=O)NC3(C)CC2c2ccccc2O3)cc1C.
What is the InChIKey of 12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is SDWYCGHVGZLGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-12-8-9-14(10-13(12)2)26(23,24)18-16-11-20(3,21-19(18)22)25-17-7-5-4-6-15(16)17/h4-10,16,18H,11H2,1-3H3,(H,21,22).
What are the key properties of 12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 371.46 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 18559822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).