N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide

C24H21F3N2O5S — CID 52933067

IUPACN-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide
SMILESCN(CC(=O)NS(C)(=O)=O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1
InChIInChI=1S/C24H21F3N2O5S/c1-29(13-23(30)28-35(2,32)33)24(31)17-5-3-4-15(10-17)14-34-18-8-6-16(7-9-18)19-11-21(26)22(27)12-20(19)25/h3-12H,13-14H2,1-2H3,(H,28,30)
InChIKeyCSHQHMOJCGXDBK-UHFFFAOYSA-N
MW506.50 g/mol
LogP3.50
Rot. Bonds8

About N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide

N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide (PubChem CID 52933067) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide
PubChem CID52933067
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC NameN-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide
SMILESCN(CC(=O)NS(C)(=O)=O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1
InChIInChI=1S/C24H21F3N2O5S/c1-29(13-23(30)28-35(2,32)33)24(31)17-5-3-4-15(10-17)14-34-18-8-6-16(7-9-18)19-11-21(26)22(27)12-20(19)25/h3-12H,13-14H2,1-2H3,(H,28,30)
InChIKeyCSHQHMOJCGXDBK-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide?
The IUPAC name of N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide (CID 52933067) is N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide.
What is the SMILES notation for N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide?
The canonical SMILES for N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide is CN(CC(=O)NS(C)(=O)=O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1.
What is the InChIKey of N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide?
The InChIKey is CSHQHMOJCGXDBK-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)14-34-18-8-6-16(7-9-18)19-11-21(26)22(27)12-20(19)25/h3-12H,13-14H2,1-2H3,(H,28,30).
What are the key properties of N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide?
N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide 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 N-[2-(methanesulfonamido)-2-oxoethyl]-N-methyl-3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzamide is sourced from PubChem (CID 52933067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).