2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide

C19H24F3N5O3S — CID 78323708

IUPAC2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide
SMILESCN1CN(C2CCC(CNS(=O)(=O)CC(F)(F)F)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C19H24F3N5O3S/c1-26-11-27(16-14-6-7-23-17(14)24-9-15(16)18(26)28)13-4-2-12(3-5-13)8-25-31(29,30)10-19(20,21)22/h6-7,9,12-13,25H,2-5,8,10-11H2,1H3,(H,23,24)
InChIKeyXMAKJOUTQJRPHN-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.45
Rot. Bonds5

About 2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide

2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide (PubChem CID 78323708) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide
PubChem CID78323708
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide
SMILESCN1CN(C2CCC(CNS(=O)(=O)CC(F)(F)F)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C19H24F3N5O3S/c1-26-11-27(16-14-6-7-23-17(14)24-9-15(16)18(26)28)13-4-2-12(3-5-13)8-25-31(29,30)10-19(20,21)22/h6-7,9,12-13,25H,2-5,8,10-11H2,1H3,(H,23,24)
InChIKeyXMAKJOUTQJRPHN-UHFFFAOYSA-N
XLogP2.45
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide (CID 78323708) is 2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide is CN1CN(C2CCC(CNS(=O)(=O)CC(F)(F)F)CC2)c2c(cnc3[nH]ccc23)C1=O.
What is the InChIKey of 2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide?
The InChIKey is XMAKJOUTQJRPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O3S/c1-26-11-27(16-14-6-7-23-17(14)24-9-15(16)18(26)28)13-4-2-12(3-5-13)8-25-31(29,30)10-19(20,21)22/h6-7,9,12-13,25H,2-5,8,10-11H2,1H3,(H,23,24).
What are the key properties of 2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide?
2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide has a molecular weight of 459.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide is sourced from PubChem (CID 78323708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).