(9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C22H20F3N3O2S — CID 56672571

IUPAC(9S)-9-phenyl-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)N1C2CC[C@@H](c3ccccc3)C1Cc1[nH]ncc12
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)15-6-8-16(9-7-15)31(29,30)28-20-11-10-17(14-4-2-1-3-5-14)21(28)12-19-18(20)13-26-27-19/h1-9,13,17,20-21H,10-12H2,(H,26,27)/t17-,20?,21?/m0/s1
InChIKeyZVMAHZWUDYKAJT-RPCJCACASA-N
MW447.48 g/mol
LogP4.66
Rot. Bonds3

About (9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

(9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 56672571) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is (9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name(9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID56672571
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name(9S)-9-phenyl-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)N1C2CC[C@@H](c3ccccc3)C1Cc1[nH]ncc12
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)15-6-8-16(9-7-15)31(29,30)28-20-11-10-17(14-4-2-1-3-5-14)21(28)12-19-18(20)13-26-27-19/h1-9,13,17,20-21H,10-12H2,(H,26,27)/t17-,20?,21?/m0/s1
InChIKeyZVMAHZWUDYKAJT-RPCJCACASA-N
XLogP4.66
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Elnd-006
CID 53308121
12-(4-Chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45279238
10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45279506
4-Cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,3-c]quinoline
CID 45485450
12-(4-Chlorophenyl)sulfonyl-10-prop-1-ynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45487093
CID 45487146
CID 45487146
(4R)-4-cyclopropyl-8-fluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 71746584
4-Cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 45485495
(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 46883804
(4R,6S)-4-cyclopropyl-7,7-difluoro-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890816
7,7-difluoro-4-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890820
(1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
CID 71552168

Frequently Asked Questions

What is the IUPAC name of (9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of (9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 56672571) is (9S)-9-phenyl-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 (9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for (9S)-9-phenyl-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)N1C2CC[C@@H](c3ccccc3)C1Cc1[nH]ncc12.
What is the InChIKey of (9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is ZVMAHZWUDYKAJT-RPCJCACASA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c23-22(24,25)15-6-8-16(9-7-15)31(29,30)28-20-11-10-17(14-4-2-1-3-5-14)21(28)12-19-18(20)13-26-27-19/h1-9,13,17,20-21H,10-12H2,(H,26,27)/t17-,20?,21?/m0/s1.
What are the key properties of (9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
(9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 447.48 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 56672571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).