12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C15H12F2N4O3S — CID 53183856

IUPAC12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C15H12F2N4O3S/c16-9-5-10(17)7-11(6-9)25(23,24)20-4-2-12-13(8-20)19-14-1-3-18-21(14)15(12)22/h1,3,5-7,18H,2,4,8H2
InChIKeyOEOVYZKLYNGGIG-UHFFFAOYSA-N
MW366.35 g/mol
LogP1.05
Rot. Bonds2

About 12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183856) has the molecular formula C15H12F2N4O3S and a molecular weight of 366.35 g/mol. Its IUPAC name is 12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183856
Molecular FormulaC15H12F2N4O3S
Molecular Weight366.35 g/mol
Exact Mass366.06
IUPAC Name12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C15H12F2N4O3S/c16-9-5-10(17)7-11(6-9)25(23,24)20-4-2-12-13(8-20)19-14-1-3-18-21(14)15(12)22/h1,3,5-7,18H,2,4,8H2
InChIKeyOEOVYZKLYNGGIG-UHFFFAOYSA-N
XLogP1.05
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 87052561
CID 87052561
CID 87052564
CID 87052564
CID 53183845
CID 53183845
CID 53183851
CID 53183851
CID 92418774
CID 92418774
CID 92418775
CID 92418775
CID 92555712
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CID 92555713
CID 92555713

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183856) is 12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2.
What is the InChIKey of 12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is OEOVYZKLYNGGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O3S/c16-9-5-10(17)7-11(6-9)25(23,24)20-4-2-12-13(8-20)19-14-1-3-18-21(14)15(12)22/h1,3,5-7,18H,2,4,8H2.
What are the key properties of 12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 366.35 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,5-difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).