(2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene

C18H18F3N3O2S — CID 67167562

IUPAC(2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2cccnc2[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)14-3-5-15(6-4-14)27(25,26)24-10-12-2-1-7-23-17(12)16-9-22-8-13(16)11-24/h1-7,13,16,22H,8-11H2/t13-,16+/m0/s1
InChIKeyNKOVNPUHCXJRFU-XJKSGUPXSA-N
MW397.42 g/mol
LogP2.61
Rot. Bonds2

About (2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene

(2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene (PubChem CID 67167562) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is (2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene.

Molecular Properties

Compound Name(2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
PubChem CID67167562
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name(2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2cccnc2[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)14-3-5-15(6-4-14)27(25,26)24-10-12-2-1-7-23-17(12)16-9-22-8-13(16)11-24/h1-7,13,16,22H,8-11H2/t13-,16+/m0/s1
InChIKeyNKOVNPUHCXJRFU-XJKSGUPXSA-N
XLogP2.61
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene 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

(2R,6R)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
CID 67167560
(2R,6R)-8-(4-fluorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
CID 67167715
6-[4-(trifluoromethyl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 121191252
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 63872528
4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid
CID 67470243
6-(4-fluorophenyl)sulfonyl-7,8-dihydro-5H-1,6-naphthyridine
CID 61045177
(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 59152114
6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine
CID 122218585
(2S)-2-cyclopentyl-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123646
2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxymethyl]pyridine
CID 71846469
(3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 44611961
2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole
CID 90505893

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The IUPAC name of (2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene (CID 67167562) is (2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene.
What is the SMILES notation for (2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The canonical SMILES for (2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2cccnc2[C@@H]2CNC[C@H]2C1.
What is the InChIKey of (2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The InChIKey is NKOVNPUHCXJRFU-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c19-18(20,21)14-3-5-15(6-4-14)27(25,26)24-10-12-2-1-7-23-17(12)16-9-22-8-13(16)11-24/h1-7,13,16,22H,8-11H2/t13-,16+/m0/s1.
What are the key properties of (2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
(2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene has a molecular weight of 397.42 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-8-[4-(trifluoromethyl)phenyl]sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene is sourced from PubChem (CID 67167562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).