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

C15H12F2N4O3S — CID 87052564

IUPAC11-(3,5-difluorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C15H12F2N4O3S/c16-9-5-10(17)7-11(6-9)25(23,24)20-4-2-13-12(8-20)15(22)21-14(19-13)1-3-18-21/h1,3,5-7,18H,2,4,8H2
InChIKeyPDGNUTSRXBUCKA-UHFFFAOYSA-N
MW366.35 g/mol
LogP1.05
Rot. Bonds2

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

11-(3,5-difluorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052564) has the molecular formula C15H12F2N4O3S and a molecular weight of 366.35 g/mol. Its IUPAC name is 11-(3,5-difluorophenyl)sulfonyl-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-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052564
Molecular FormulaC15H12F2N4O3S
Molecular Weight366.35 g/mol
Exact Mass366.06
IUPAC Name11-(3,5-difluorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C15H12F2N4O3S/c16-9-5-10(17)7-11(6-9)25(23,24)20-4-2-13-12(8-20)15(22)21-14(19-13)1-3-18-21/h1,3,5-7,18H,2,4,8H2
InChIKeyPDGNUTSRXBUCKA-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

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

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Related Compounds

11-[4-(trifluoromethyl)phenyl]sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052555
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
11-(2-chlorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052553
12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183851
12-[3-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183848
11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052537
1-(3,5-difluorophenyl)sulfonylpiperidin-4-one
CID 150339337
5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91632610
11-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183997
11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052536
4-cyclopropylidene-1-(3,5-difluorophenyl)sulfonylpiperidine
CID 121187243
11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98395558

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-difluorophenyl)sulfonyl-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-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052564) is 11-(3,5-difluorophenyl)sulfonyl-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-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-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2.
What is the InChIKey of 11-(3,5-difluorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is PDGNUTSRXBUCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O3S/c16-9-5-10(17)7-11(6-9)25(23,24)20-4-2-13-12(8-20)15(22)21-14(19-13)1-3-18-21/h1,3,5-7,18H,2,4,8H2.
What are the key properties of 11-(3,5-difluorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(3,5-difluorophenyl)sulfonyl-2,6,7,11-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 11-(3,5-difluorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).