5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C22H21F3N2O2S — CID 67543792

IUPAC5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC2CCC1N2C
InChIInChI=1S/C22H21F3N2O2S/c1-13-3-9-18-17(11-13)21-19-10-6-15(26(19)2)12-20(21)27(18)30(28,29)16-7-4-14(5-8-16)22(23,24)25/h3-5,7-9,11,15,19H,6,10,12H2,1-2H3
InChIKeyWDYVXGUXHJKAOY-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.90
Rot. Bonds2

About 5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 67543792) has the molecular formula C22H21F3N2O2S and a molecular weight of 434.48 g/mol. Its IUPAC name is 5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID67543792
Molecular FormulaC22H21F3N2O2S
Molecular Weight434.48 g/mol
Exact Mass434.13
IUPAC Name5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC2CCC1N2C
InChIInChI=1S/C22H21F3N2O2S/c1-13-3-9-18-17(11-13)21-19-10-6-15(26(19)2)12-20(21)27(18)30(28,29)16-7-4-14(5-8-16)22(23,24)25/h3-5,7-9,11,15,19H,6,10,12H2,1-2H3
InChIKeyWDYVXGUXHJKAOY-UHFFFAOYSA-N
XLogP4.90
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 67543792) is 5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC2CCC1N2C.
What is the InChIKey of 5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is WDYVXGUXHJKAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2S/c1-13-3-9-18-17(11-13)21-19-10-6-15(26(19)2)12-20(21)27(18)30(28,29)16-7-4-14(5-8-16)22(23,24)25/h3-5,7-9,11,15,19H,6,10,12H2,1-2H3.
What are the key properties of 5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 434.48 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-dimethyl-9-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 67543792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).