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

C21H16F2N4O3S — CID 53183899

IUPAC12-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C21H16F2N4O3S/c22-14-8-15(23)10-16(9-14)31(29,30)26-7-6-17-19(12-26)24-20-11-18(25-27(20)21(17)28)13-4-2-1-3-5-13/h1-5,8-11,25H,6-7,12H2
InChIKeyYTMQPKMRRGYMCW-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.71
Rot. Bonds3

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

12-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183899) has the molecular formula C21H16F2N4O3S and a molecular weight of 442.45 g/mol. Its IUPAC name is 12-(3,5-difluorophenyl)sulfonyl-5-phenyl-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-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183899
Molecular FormulaC21H16F2N4O3S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name12-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C21H16F2N4O3S/c22-14-8-15(23)10-16(9-14)31(29,30)26-7-6-17-19(12-26)24-20-11-18(25-27(20)21(17)28)13-4-2-1-3-5-13/h1-5,8-11,25H,6-7,12H2
InChIKeyYTMQPKMRRGYMCW-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 12-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

6-{[3-(trifluoromethyl)phenyl]sulfonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183848
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
6-[(3-fluorobenzyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183901
7-[(3,5-difluorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184075
7-{[4-(trifluoromethyl)phenyl]sulfonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052555
2-(4-Fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136666817
N~6~,N~6~-Dimethyl-9-oxo-2-phenyl-5,7,8,9-tetrahydropyrazolo[1,5-A]pyrido[3,4-D]pyrimidine-6(1H)-sulfonamide
CID 53183897
12-(5,6,7,8-Tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183850
6-[(3,4-dimethylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183851
2-phenyl-6-(2-thienylsulfonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183896
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183900
3-{[9-oxo-2-phenyl-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]sulfonyl}benzonitrile
CID 53183902

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-difluorophenyl)sulfonyl-5-phenyl-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-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183899) is 12-(3,5-difluorophenyl)sulfonyl-5-phenyl-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-5-phenyl-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-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2.
What is the InChIKey of 12-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is YTMQPKMRRGYMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3S/c22-14-8-15(23)10-16(9-14)31(29,30)26-7-6-17-19(12-26)24-20-11-18(25-27(20)21(17)28)13-4-2-1-3-5-13/h1-5,8-11,25H,6-7,12H2.
What are the key properties of 12-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,12-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 12-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).