16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene

C21H21F3N6O2S — CID 134147409

IUPAC16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
SMILESCS(=O)(=O)N1CCCc2cccc(c2)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21
InChIInChI=1S/C21H21F3N6O2S/c1-33(31,32)30-10-4-6-14-5-2-8-16(11-14)28-20-27-13-17(21(22,23)24)18(29-20)26-12-15-7-3-9-25-19(15)30/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3,(H2,26,27,28,29)
InChIKeyBGNMLKFHDPQLLJ-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.96
Rot. Bonds1

About 16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene

16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene (PubChem CID 134147409) has the molecular formula C21H21F3N6O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is 16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene.

Molecular Properties

Compound Name16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
PubChem CID134147409
Molecular FormulaC21H21F3N6O2S
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC Name16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
SMILESCS(=O)(=O)N1CCCc2cccc(c2)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21
InChIInChI=1S/C21H21F3N6O2S/c1-33(31,32)30-10-4-6-14-5-2-8-16(11-14)28-20-27-13-17(21(22,23)24)18(29-20)26-12-15-7-3-9-25-19(15)30/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3,(H2,26,27,28,29)
InChIKeyBGNMLKFHDPQLLJ-UHFFFAOYSA-N
XLogP3.96
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene?
The IUPAC name of 16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene (CID 134147409) is 16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene.
What is the SMILES notation for 16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene?
The canonical SMILES for 16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene is CS(=O)(=O)N1CCCc2cccc(c2)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21.
What is the InChIKey of 16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene?
The InChIKey is BGNMLKFHDPQLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2S/c1-33(31,32)30-10-4-6-14-5-2-8-16(11-14)28-20-27-13-17(21(22,23)24)18(29-20)26-12-15-7-3-9-25-19(15)30/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3,(H2,26,27,28,29).
What are the key properties of 16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene?
16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene has a molecular weight of 478.50 g/mol, XLogP of 3.96, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene is sourced from PubChem (CID 134147409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).