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

C22H25NO4S — CID 6624737

IUPAC9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC(C)c1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIInChI=1S/C22H25NO4S/c1-14(2)15-9-11-16(12-10-15)28(25,26)20-18-13-22(3,23(4)21(20)24)27-19-8-6-5-7-17(18)19/h5-12,14,18,20H,13H2,1-4H3
InChIKeyDZCZSEYXINWYBT-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.71
Rot. Bonds3

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

9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 6624737) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID6624737
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC(C)c1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIInChI=1S/C22H25NO4S/c1-14(2)15-9-11-16(12-10-15)28(25,26)20-18-13-22(3,23(4)21(20)24)27-19-8-6-5-7-17(18)19/h5-12,14,18,20H,13H2,1-4H3
InChIKeyDZCZSEYXINWYBT-UHFFFAOYSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 6624737) is 9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CC(C)c1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1.
What is the InChIKey of 9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is DZCZSEYXINWYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-14(2)15-9-11-16(12-10-15)28(25,26)20-18-13-22(3,23(4)21(20)24)27-19-8-6-5-7-17(18)19/h5-12,14,18,20H,13H2,1-4H3.
What are the key properties of 9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 399.51 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 6624737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).