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

C19H19NO4S — CID 12006018

IUPAC9-methyl-12-(4-methylphenyl)sulfonyl-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)cc1
InChIInChI=1S/C19H19NO4S/c1-12-7-9-13(10-8-12)25(22,23)17-15-11-19(2,20-18(17)21)24-16-6-4-3-5-14(15)16/h3-10,15,17H,11H2,1-2H3,(H,20,21)
InChIKeyPJQBNQWXRQYSNG-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.55
Rot. Bonds2

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

9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 12006018) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID12006018
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name9-methyl-12-(4-methylphenyl)sulfonyl-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)cc1
InChIInChI=1S/C19H19NO4S/c1-12-7-9-13(10-8-12)25(22,23)17-15-11-19(2,20-18(17)21)24-16-6-4-3-5-14(15)16/h3-10,15,17H,11H2,1-2H3,(H,20,21)
InChIKeyPJQBNQWXRQYSNG-UHFFFAOYSA-N
XLogP2.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 12006018) is 9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 9-methyl-12-(4-methylphenyl)sulfonyl-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)cc1.
What is the InChIKey of 9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is PJQBNQWXRQYSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-12-7-9-13(10-8-12)25(22,23)17-15-11-19(2,20-18(17)21)24-16-6-4-3-5-14(15)16/h3-10,15,17H,11H2,1-2H3,(H,20,21).
What are the key properties of 9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 357.43 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 12006018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).