12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C16H16FN3O2S — CID 156609963

IUPAC12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)CC1CCC2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O2S/c1-10-18-9-14-15(19-10)8-12-4-7-16(14)20(12)23(21,22)13-5-2-11(17)3-6-13/h2-3,5-6,9,12,16H,4,7-8H2,1H3
InChIKeyGKVDOGIRXOIYJR-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.37
Rot. Bonds2

About 12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 156609963) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID156609963
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)CC1CCC2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O2S/c1-10-18-9-14-15(19-10)8-12-4-7-16(14)20(12)23(21,22)13-5-2-11(17)3-6-13/h2-3,5-6,9,12,16H,4,7-8H2,1H3
InChIKeyGKVDOGIRXOIYJR-UHFFFAOYSA-N
XLogP2.37
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(2-Aminopyrimidin-5-yl)-5-fluoropyridin-3-yl]-N-tert-butylbenzenesulfonamide
CID 90313798
2-(Cyclohexylmethyl)-4-(4-fluorophenyl)-5-(4-(methylsulfonyl)phenyl)pyrimidine
CID 45271135
4-(4-fluorophenyl)-2-((1-methyl-1H-pyrrol-2-yl)methyl)-5-(4-(methylsulfonyl)phenyl)pyrimidine
CID 45272025
2-Benzyl-4-(4-fluorophenyl)-5-(4-(methylsulfonyl)phenyl)pyrimidine
CID 45272831
disodium;[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl phosphate
CID 137653875
2-[6-(2-aminopyrimidin-5-yl)pyridin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 90312850
2-[4-(2-amino-4-methylpyrimidin-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
CID 90313083
5-[5-[2-(3,3-Difluoropyrrolidin-1-yl)sulfonylphenyl]pyridin-2-yl]pyrimidin-2-amine
CID 90313725
2-[6-(2-aminopyrimidin-5-yl)pyridin-3-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 90313775
2-[6-(2-Aminopyrimidin-5-yl)-5-fluoropyridin-3yl]-N-[(1R)-2,2,2-trifluoro-1-methylethyl]benzenesulfonamide
CID 90329766
2-[6-(2-Aminopyrimidin-5-yl)-5-fluoropyridin-3-yl]-N-[(1S)-2,2,2-trifluoro-1-methylethyl]penzenesulfonamide as the hydrochloride salt
CID 90329819
US11026958, Example 10
CID 156152571

Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 156609963) is 12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1ncc2c(n1)CC1CCC2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is GKVDOGIRXOIYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-10-18-9-14-15(19-10)8-12-4-7-16(14)20(12)23(21,22)13-5-2-11(17)3-6-13/h2-3,5-6,9,12,16H,4,7-8H2,1H3.
What are the key properties of 12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 333.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 156609963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).