11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C22H17FN4O2S — CID 67360803

IUPAC11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2c(-c3cccc(F)c3)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C22H17FN4O2S/c1-14-6-8-18(9-7-14)30(28,29)27-20(15-4-3-5-17(23)10-15)11-19-21-16(12-24-22(19)27)13-25-26(21)2/h3-13H,1-2H3
InChIKeyREJPXEHMEFHTPG-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.27
Rot. Bonds3

About 11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 67360803) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID67360803
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2c(-c3cccc(F)c3)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C22H17FN4O2S/c1-14-6-8-18(9-7-14)30(28,29)27-20(15-4-3-5-17(23)10-15)11-19-21-16(12-24-22(19)27)13-25-26(21)2/h3-13H,1-2H3
InChIKeyREJPXEHMEFHTPG-UHFFFAOYSA-N
XLogP4.27
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 67360803) is 11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is Cc1ccc(S(=O)(=O)n2c(-c3cccc(F)c3)cc3c4c(cnc32)cnn4C)cc1.
What is the InChIKey of 11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is REJPXEHMEFHTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-14-6-8-18(9-7-14)30(28,29)27-20(15-4-3-5-17(23)10-15)11-19-21-16(12-24-22(19)27)13-25-26(21)2/h3-13H,1-2H3.
What are the key properties of 11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 420.47 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-fluorophenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 67360803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).