10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C22H19BrF3N3O2S — CID 45279889

IUPAC10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccc(Br)c1)C2
InChIInChI=1S/C22H19BrF3N3O2S/c23-16-3-1-2-13(8-16)14-9-17-11-20-19(12-27-28-20)21(10-14)29(17)32(30,31)18-6-4-15(5-7-18)22(24,25)26/h1-8,12,14,17,21H,9-11H2,(H,27,28)
InChIKeyCHYDKRQATUMQTP-UHFFFAOYSA-N
MW526.38 g/mol
LogP5.43
Rot. Bonds3

About 10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 45279889) has the molecular formula C22H19BrF3N3O2S and a molecular weight of 526.38 g/mol. Its IUPAC name is 10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID45279889
Molecular FormulaC22H19BrF3N3O2S
Molecular Weight526.38 g/mol
Exact Mass525.03
IUPAC Name10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccc(Br)c1)C2
InChIInChI=1S/C22H19BrF3N3O2S/c23-16-3-1-2-13(8-16)14-9-17-11-20-19(12-27-28-20)21(10-14)29(17)32(30,31)18-6-4-15(5-7-18)22(24,25)26/h1-8,12,14,17,21H,9-11H2,(H,27,28)
InChIKeyCHYDKRQATUMQTP-UHFFFAOYSA-N
XLogP5.43
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.38
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
CID 67303216
2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine
CID 45279792
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
6-(3-bromophenyl)-8-[4-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one
CID 162601458
11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene
CID 67309088
4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole
CID 45279600
12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 67308143
5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole
CID 56658872
12-(4-chlorophenyl)sulfonyl-10-prop-1-ynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45487093
(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 15951518
(4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 25095935
(1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene
CID 59268859

Frequently Asked Questions

What is the IUPAC name of 10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 45279889) is 10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccc(Br)c1)C2.
What is the InChIKey of 10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is CHYDKRQATUMQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N3O2S/c23-16-3-1-2-13(8-16)14-9-17-11-20-19(12-27-28-20)21(10-14)29(17)32(30,31)18-6-4-15(5-7-18)22(24,25)26/h1-8,12,14,17,21H,9-11H2,(H,27,28).
What are the key properties of 10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 526.38 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 45279889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).