3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide

C24H21F3N2O5S — CID 67150372

IUPAC3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide
SMILESCN(CC(=O)NS(C)(=O)=O)C(=O)c1cccc(COc2ccc(-c3ccc(F)c(F)c3)c(F)c2)c1
InChIInChI=1S/C24H21F3N2O5S/c1-29(13-23(30)28-35(2,32)33)24(31)17-5-3-4-15(10-17)14-34-18-7-8-19(21(26)12-18)16-6-9-20(25)22(27)11-16/h3-12H,13-14H2,1-2H3,(H,28,30)
InChIKeyURLKPKAGRXYLIE-UHFFFAOYSA-N
MW506.50 g/mol
LogP3.50
Rot. Bonds8

About 3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide

3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide (PubChem CID 67150372) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is 3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide
PubChem CID67150372
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC Name3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide
SMILESCN(CC(=O)NS(C)(=O)=O)C(=O)c1cccc(COc2ccc(-c3ccc(F)c(F)c3)c(F)c2)c1
InChIInChI=1S/C24H21F3N2O5S/c1-29(13-23(30)28-35(2,32)33)24(31)17-5-3-4-15(10-17)14-34-18-7-8-19(21(26)12-18)16-6-9-20(25)22(27)11-16/h3-12H,13-14H2,1-2H3,(H,28,30)
InChIKeyURLKPKAGRXYLIE-UHFFFAOYSA-N
XLogP3.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide (CID 67150372) is 3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide is CN(CC(=O)NS(C)(=O)=O)C(=O)c1cccc(COc2ccc(-c3ccc(F)c(F)c3)c(F)c2)c1.
What is the InChIKey of 3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is URLKPKAGRXYLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c1-29(13-23(30)28-35(2,32)33)24(31)17-5-3-4-15(10-17)14-34-18-7-8-19(21(26)12-18)16-6-9-20(25)22(27)11-16/h3-12H,13-14H2,1-2H3,(H,28,30).
What are the key properties of 3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide?
3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 506.50 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 67150372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).