12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C22H15FN4O2S — CID 58354613

IUPAC12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc(S(=O)(=O)n2c3cnc(-c4cccnc4)cc3c3cc(F)cnc32)cc1
InChIInChI=1S/C22H15FN4O2S/c1-14-4-6-17(7-5-14)30(28,29)27-21-13-25-20(15-3-2-8-24-11-15)10-18(21)19-9-16(23)12-26-22(19)27/h2-13H,1H3
InChIKeyXWSUEGXAFXHPLJ-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.33
Rot. Bonds3

About 12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 58354613) has the molecular formula C22H15FN4O2S and a molecular weight of 418.45 g/mol. Its IUPAC name is 12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID58354613
Molecular FormulaC22H15FN4O2S
Molecular Weight418.45 g/mol
Exact Mass418.09
IUPAC Name12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc(S(=O)(=O)n2c3cnc(-c4cccnc4)cc3c3cc(F)cnc32)cc1
InChIInChI=1S/C22H15FN4O2S/c1-14-4-6-17(7-5-14)30(28,29)27-21-13-25-20(15-3-2-8-24-11-15)10-18(21)19-9-16(23)12-26-22(19)27/h2-13H,1H3
InChIKeyXWSUEGXAFXHPLJ-UHFFFAOYSA-N
XLogP4.33
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene 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

12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 90909734
12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 66696937
ethane;12-fluoro-8,13-dimethyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 143908288
(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-trimethylstannane
CID 58354682
tributyl-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]stannane
CID 159118409
3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine
CID 67076345
5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-ylpyrrolo[2,3-b]pyrazine
CID 66764195
N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide
CID 135145512
1-(4-methylphenyl)sulfonyl-6-pyridin-3-yl-3,4-dihydro-2H-quinoline
CID 118714841
1-(benzenesulfonyl)-6-(4-fluorophenyl)-3-pyridin-3-ylindole
CID 67843534
5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
CID 177130203
7-fluoro-3-pyridin-3-ylisoquinoline
CID 25058388

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 58354613) is 12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is Cc1ccc(S(=O)(=O)n2c3cnc(-c4cccnc4)cc3c3cc(F)cnc32)cc1.
What is the InChIKey of 12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is XWSUEGXAFXHPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S/c1-14-4-6-17(7-5-14)30(28,29)27-21-13-25-20(15-3-2-8-24-11-15)10-18(21)19-9-16(23)12-26-22(19)27/h2-13H,1H3.
What are the key properties of 12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 418.45 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 58354613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).