11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C21H16F2N4O3S — CID 53184075

IUPAC11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C21H16F2N4O3S/c22-14-8-15(23)10-16(9-14)31(29,30)26-7-6-18-17(12-26)21(28)27-20(24-18)11-19(25-27)13-4-2-1-3-5-13/h1-5,8-11,25H,6-7,12H2
InChIKeyWUYYKMQTSALJJK-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.71
Rot. Bonds3

About 11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184075) has the molecular formula C21H16F2N4O3S and a molecular weight of 442.45 g/mol. Its IUPAC name is 11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184075
Molecular FormulaC21H16F2N4O3S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C21H16F2N4O3S/c22-14-8-15(23)10-16(9-14)31(29,30)26-7-6-18-17(12-26)21(28)27-20(24-18)11-19(25-27)13-4-2-1-3-5-13/h1-5,8-11,25H,6-7,12H2
InChIKeyWUYYKMQTSALJJK-UHFFFAOYSA-N
XLogP2.71
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184075) is 11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2.
What is the InChIKey of 11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is WUYYKMQTSALJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3S/c22-14-8-15(23)10-16(9-14)31(29,30)26-7-6-18-17(12-26)21(28)27-20(24-18)11-19(25-27)13-4-2-1-3-5-13/h1-5,8-11,25H,6-7,12H2.
What are the key properties of 11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 442.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).