(1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C15H14FN3O2S — CID 110196576

IUPAC(1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESO=S(=O)(c1ccc(F)cc1)N1[C@H]2CC[C@@H]1c1cncnc1C2
InChIInChI=1S/C15H14FN3O2S/c16-10-1-4-12(5-2-10)22(20,21)19-11-3-6-15(19)13-8-17-9-18-14(13)7-11/h1-2,4-5,8-9,11,15H,3,6-7H2/t11-,15+/m0/s1
InChIKeyUPQXUSRYVARFAX-XHDPSFHLSA-N
MW319.36 g/mol
LogP2.07
Rot. Bonds2

About (1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 110196576) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is (1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID110196576
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name(1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESO=S(=O)(c1ccc(F)cc1)N1[C@H]2CC[C@@H]1c1cncnc1C2
InChIInChI=1S/C15H14FN3O2S/c16-10-1-4-12(5-2-10)22(20,21)19-11-3-6-15(19)13-8-17-9-18-14(13)7-11/h1-2,4-5,8-9,11,15H,3,6-7H2/t11-,15+/m0/s1
InChIKeyUPQXUSRYVARFAX-XHDPSFHLSA-N
XLogP2.07
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156609963
12-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121183361
3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
CID 91814361
12-prop-2-enyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121183365
1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 124725170
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 15951518
8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 90591274
6-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-2-ylpyrazin-2-amine
CID 95836223
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156610032
2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone
CID 91814380

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 110196576) is (1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is O=S(=O)(c1ccc(F)cc1)N1[C@H]2CC[C@@H]1c1cncnc1C2.
What is the InChIKey of (1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is UPQXUSRYVARFAX-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c16-10-1-4-12(5-2-10)22(20,21)19-11-3-6-15(19)13-8-17-9-18-14(13)7-11/h1-2,4-5,8-9,11,15H,3,6-7H2/t11-,15+/m0/s1.
What are the key properties of (1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 319.36 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-(4-fluorophenyl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 110196576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).