8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene

C18H16N6O3S — CID 21226865

IUPAC8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
SMILESCn1c2ccccc2n2c1nn1c(S(=O)(=O)CCOc3ccccc3)nnc12
InChIInChI=1S/C18H16N6O3S/c1-22-14-9-5-6-10-15(14)23-16-19-20-18(24(16)21-17(22)23)28(25,26)12-11-27-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyWRHKEMFEEIENPU-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.72
Rot. Bonds5

About 8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene

8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene (PubChem CID 21226865) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene.

Molecular Properties

Compound Name8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
PubChem CID21226865
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
SMILESCn1c2ccccc2n2c1nn1c(S(=O)(=O)CCOc3ccccc3)nnc12
InChIInChI=1S/C18H16N6O3S/c1-22-14-9-5-6-10-15(14)23-16-19-20-18(24(16)21-17(22)23)28(25,26)12-11-27-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyWRHKEMFEEIENPU-UHFFFAOYSA-N
XLogP1.72
TPSA95.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
The IUPAC name of 8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene (CID 21226865) is 8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene.
What is the SMILES notation for 8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
The canonical SMILES for 8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene is Cn1c2ccccc2n2c1nn1c(S(=O)(=O)CCOc3ccccc3)nnc12.
What is the InChIKey of 8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
The InChIKey is WRHKEMFEEIENPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-22-14-9-5-6-10-15(14)23-16-19-20-18(24(16)21-17(22)23)28(25,26)12-11-27-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of 8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene has a molecular weight of 396.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene is sourced from PubChem (CID 21226865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).