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

C16H13F3N4O3S — CID 53183848

IUPAC12-[3-(trifluoromethyl)phenyl]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)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)10-2-1-3-11(8-10)27(25,26)22-7-5-12-13(9-22)21-14-4-6-20-23(14)15(12)24/h1-4,6,8,20H,5,7,9H2
InChIKeyIXSRMENQBMZRQI-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.79
Rot. Bonds2

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

12-[3-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183848) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 12-[3-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[3-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183848
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name12-[3-(trifluoromethyl)phenyl]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)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)10-2-1-3-11(8-10)27(25,26)22-7-5-12-13(9-22)21-14-4-6-20-23(14)15(12)24/h1-4,6,8,20H,5,7,9H2
InChIKeyIXSRMENQBMZRQI-UHFFFAOYSA-N
XLogP1.79
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052564
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
11-(2-chlorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052553
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147437
3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155901896
2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169414423
2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602975
2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135537957
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906

Frequently Asked Questions

What is the IUPAC name of 12-[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183848) is 12-[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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)c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 12-[3-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is IXSRMENQBMZRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c17-16(18,19)10-2-1-3-11(8-10)27(25,26)22-7-5-12-13(9-22)21-14-4-6-20-23(14)15(12)24/h1-4,6,8,20H,5,7,9H2.
What are the key properties of 12-[3-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[3-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 398.37 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).