6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one

C20H18F2N4O4S — CID 138968507

IUPAC6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)OC(Cn3cc(-c4ccc(F)cc4F)nn3)C2)cc1
InChIInChI=1S/C20H18F2N4O4S/c1-13-2-5-16(6-3-13)31(28,29)26-10-15(30-20(27)12-26)9-25-11-19(23-24-25)17-7-4-14(21)8-18(17)22/h2-8,11,15H,9-10,12H2,1H3
InChIKeyAPFYVZZIRZHOEA-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.15
Rot. Bonds5

About 6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one

6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one (PubChem CID 138968507) has the molecular formula C20H18F2N4O4S and a molecular weight of 448.45 g/mol. Its IUPAC name is 6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one.

Molecular Properties

Compound Name6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one
PubChem CID138968507
Molecular FormulaC20H18F2N4O4S
Molecular Weight448.45 g/mol
Exact Mass448.10
IUPAC Name6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)OC(Cn3cc(-c4ccc(F)cc4F)nn3)C2)cc1
InChIInChI=1S/C20H18F2N4O4S/c1-13-2-5-16(6-3-13)31(28,29)26-10-15(30-20(27)12-26)9-25-11-19(23-24-25)17-7-4-14(21)8-18(17)22/h2-8,11,15H,9-10,12H2,1H3
InChIKeyAPFYVZZIRZHOEA-UHFFFAOYSA-N
XLogP2.15
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one?
The IUPAC name of 6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one (CID 138968507) is 6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one.
What is the SMILES notation for 6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one?
The canonical SMILES for 6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one is Cc1ccc(S(=O)(=O)N2CC(=O)OC(Cn3cc(-c4ccc(F)cc4F)nn3)C2)cc1.
What is the InChIKey of 6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one?
The InChIKey is APFYVZZIRZHOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4S/c1-13-2-5-16(6-3-13)31(28,29)26-10-15(30-20(27)12-26)9-25-11-19(23-24-25)17-7-4-14(21)8-18(17)22/h2-8,11,15H,9-10,12H2,1H3.
What are the key properties of 6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one?
6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one has a molecular weight of 448.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one is sourced from PubChem (CID 138968507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).