2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide

C19H17N3O2S — CID 59573143

IUPAC2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide
SMILESCc1cc(C)c(N2c3ncccc3S(=O)(=O)c3cccnc32)c(C)c1
InChIInChI=1S/C19H17N3O2S/c1-12-10-13(2)17(14(3)11-12)22-18-15(6-4-8-20-18)25(23,24)16-7-5-9-21-19(16)22/h4-11H,1-3H3
InChIKeyWPNPCZKCECSFET-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.02
Rot. Bonds1

About 2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide

2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide (PubChem CID 59573143) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide
PubChem CID59573143
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide
SMILESCc1cc(C)c(N2c3ncccc3S(=O)(=O)c3cccnc32)c(C)c1
InChIInChI=1S/C19H17N3O2S/c1-12-10-13(2)17(14(3)11-12)22-18-15(6-4-8-20-18)25(23,24)16-7-5-9-21-19(16)22/h4-11H,1-3H3
InChIKeyWPNPCZKCECSFET-UHFFFAOYSA-N
XLogP4.02
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
The IUPAC name of 2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide (CID 59573143) is 2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide is Cc1cc(C)c(N2c3ncccc3S(=O)(=O)c3cccnc32)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
The InChIKey is WPNPCZKCECSFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-12-10-13(2)17(14(3)11-12)22-18-15(6-4-8-20-18)25(23,24)16-7-5-9-21-19(16)22/h4-11H,1-3H3.
What are the key properties of 2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide has a molecular weight of 351.43 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide is sourced from PubChem (CID 59573143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).