16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

C19H14FN5O2S — CID 169035085

IUPAC16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESCc1ccc(S(=O)(=O)c2ncn3c2Cc2cnnn2-c2cc(F)ccc2-3)cc1
InChIInChI=1S/C19H14FN5O2S/c1-12-2-5-15(6-3-12)28(26,27)19-18-9-14-10-22-23-25(14)17-8-13(20)4-7-16(17)24(18)11-21-19/h2-8,10-11H,9H2,1H3
InChIKeyVORSOCPSQHVHOX-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.64
Rot. Bonds2

About 16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (PubChem CID 169035085) has the molecular formula C19H14FN5O2S and a molecular weight of 395.42 g/mol. Its IUPAC name is 16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.

Molecular Properties

Compound Name16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
PubChem CID169035085
Molecular FormulaC19H14FN5O2S
Molecular Weight395.42 g/mol
Exact Mass395.09
IUPAC Name16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESCc1ccc(S(=O)(=O)c2ncn3c2Cc2cnnn2-c2cc(F)ccc2-3)cc1
InChIInChI=1S/C19H14FN5O2S/c1-12-2-5-15(6-3-12)28(26,27)19-18-9-14-10-22-23-25(14)17-8-13(20)4-7-16(17)24(18)11-21-19/h2-8,10-11H,9H2,1H3
InChIKeyVORSOCPSQHVHOX-UHFFFAOYSA-N
XLogP2.64
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene with MolForge

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Related Compounds

16-methyl-9-(2-phenylethynyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139545
9-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 159514057
9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 118178064
16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbaldehyde
CID 140879721
2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
CID 135142345
4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]imidazole
CID 138377314
2-fluoro-6-(4-methylphenyl)sulfonylnaphthalene
CID 11324042
2-(16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-phenyl-1,3-oxazole
CID 135139527
5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 86298056
1-(3,5-dimethylphenyl)-5-methyl-4-(4-methylphenyl)sulfonyltriazole
CID 20865676
4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
CID 164621034
16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 156522930

Frequently Asked Questions

What is the IUPAC name of 16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The IUPAC name of 16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (CID 169035085) is 16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.
What is the SMILES notation for 16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The canonical SMILES for 16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is Cc1ccc(S(=O)(=O)c2ncn3c2Cc2cnnn2-c2cc(F)ccc2-3)cc1.
What is the InChIKey of 16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The InChIKey is VORSOCPSQHVHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2S/c1-12-2-5-15(6-3-12)28(26,27)19-18-9-14-10-22-23-25(14)17-8-13(20)4-7-16(17)24(18)11-21-19/h2-8,10-11H,9H2,1H3.
What are the key properties of 16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene has a molecular weight of 395.42 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is sourced from PubChem (CID 169035085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).