16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene

C20H16F3N3O2S — CID 67377117

IUPAC16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1Cc1ccccc12
InChIInChI=1S/C20H16F3N3O2S/c21-20(22,23)13-5-7-14(8-6-13)29(27,28)26-18-9-12-3-1-2-4-15(12)19(26)10-17-16(18)11-24-25-17/h1-8,11,18-19H,9-10H2,(H,24,25)
InChIKeyMXTAXDQUAASAIJ-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.01
Rot. Bonds2

About 16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene

16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene (PubChem CID 67377117) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene.

Molecular Properties

Compound Name16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene
PubChem CID67377117
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1Cc1ccccc12
InChIInChI=1S/C20H16F3N3O2S/c21-20(22,23)13-5-7-14(8-6-13)29(27,28)26-18-9-12-3-1-2-4-15(12)19(26)10-17-16(18)11-24-25-17/h1-8,11,18-19H,9-10H2,(H,24,25)
InChIKeyMXTAXDQUAASAIJ-UHFFFAOYSA-N
XLogP4.01
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene?
The IUPAC name of 16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene (CID 67377117) is 16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene.
What is the SMILES notation for 16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene?
The canonical SMILES for 16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1Cc1ccccc12.
What is the InChIKey of 16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene?
The InChIKey is MXTAXDQUAASAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c21-20(22,23)13-5-7-14(8-6-13)29(27,28)26-18-9-12-3-1-2-4-15(12)19(26)10-17-16(18)11-24-25-17/h1-8,11,18-19H,9-10H2,(H,24,25).
What are the key properties of 16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene?
16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene has a molecular weight of 419.43 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene is sourced from PubChem (CID 67377117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).