2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

C24H21F3INO4S — CID 89425955

IUPAC2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cccc(-c3ccccc3OC(F)(F)F)c2CI)cc1
InChIInChI=1S/C24H21F3INO4S/c1-2-34(31,32)17-12-10-16(11-13-17)14-23(30)29-21-8-5-7-18(20(21)15-28)19-6-3-4-9-22(19)33-24(25,26)27/h3-13H,2,14-15H2,1H3,(H,29,30)
InChIKeyJZKSROXQCAVUCR-UHFFFAOYSA-N
MW603.40 g/mol
LogP6.16
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 89425955) has the molecular formula C24H21F3INO4S and a molecular weight of 603.40 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID89425955
Molecular FormulaC24H21F3INO4S
Molecular Weight603.40 g/mol
Exact Mass603.02
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cccc(-c3ccccc3OC(F)(F)F)c2CI)cc1
InChIInChI=1S/C24H21F3INO4S/c1-2-34(31,32)17-12-10-16(11-13-17)14-23(30)29-21-8-5-7-18(20(21)15-28)19-6-3-4-9-22(19)33-24(25,26)27/h3-13H,2,14-15H2,1H3,(H,29,30)
InChIKeyJZKSROXQCAVUCR-UHFFFAOYSA-N
XLogP6.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.40
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71283853
2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-1H-indol-7-yl]acetamide
CID 71285804
2-(4-ethylsulfonylphenyl)-N-[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
CID 71289973
2-(4-ethylsulfonylphenyl)-N-[3-pyridin-2-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71285897
N-[3,5-difluoro-4-[4-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71506775
2-(4-ethylsulfonylphenyl)-2-hydroxy-N-[3-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 144540017
N-(2,4-difluorophenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145925
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)propanamide
CID 71286023
N-[4-[2-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71285710
2-(3-fluorophenyl)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 24525372
2-cyano-N-[2-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 168521827
N-[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 71284000

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 89425955) is 2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cccc(-c3ccccc3OC(F)(F)F)c2CI)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is JZKSROXQCAVUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3INO4S/c1-2-34(31,32)17-12-10-16(11-13-17)14-23(30)29-21-8-5-7-18(20(21)15-28)19-6-3-4-9-22(19)33-24(25,26)27/h3-13H,2,14-15H2,1H3,(H,29,30).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 603.40 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[2-(iodomethyl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 89425955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).