N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide

C28H22ClF2NO2S — CID 123750729

IUPACN-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(-c3ccc(F)c(F)c3)c(Oc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C28H22ClF2NO2S/c1-2-35-23-10-6-18(7-11-23)14-28(33)32-21-9-12-24(19-8-13-25(30)26(31)15-19)27(17-21)34-22-5-3-4-20(29)16-22/h3-13,15-17H,2,14H2,1H3,(H,32,33)
InChIKeyHVBWBSQXGMTDEC-UHFFFAOYSA-N
MW510.01 g/mol
LogP8.37
Rot. Bonds8

About N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide

N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 123750729) has the molecular formula C28H22ClF2NO2S and a molecular weight of 510.01 g/mol. Its IUPAC name is N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID123750729
Molecular FormulaC28H22ClF2NO2S
Molecular Weight510.01 g/mol
Exact Mass509.10
IUPAC NameN-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(-c3ccc(F)c(F)c3)c(Oc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C28H22ClF2NO2S/c1-2-35-23-10-6-18(7-11-23)14-28(33)32-21-9-12-24(19-8-13-25(30)26(31)15-19)27(17-21)34-22-5-3-4-20(29)16-22/h3-13,15-17H,2,14H2,1H3,(H,32,33)
InChIKeyHVBWBSQXGMTDEC-UHFFFAOYSA-N
XLogP8.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylsulfanylphenyl)-N-[4-(3-fluorophenyl)-3-phenoxyphenyl]acetamide
CID 123858744
2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
CID 123900194
2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide
CID 123638254
N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123794161
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-(4-methylsulfanylphenyl)acetamide
CID 123822037
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 123702204
N-[4-(3-chlorophenyl)-3-phenoxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72545950
N-[3-(3,4-difluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72544314
N-[4-(3-chlorophenyl)-3-(2-fluorophenoxy)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72544310
N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123511822
2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]acetamide
CID 72548784
N-(4-ethyl-3-fluorophenyl)-2-(4-ethylsulfanylphenyl)acetamide
CID 123212321

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide (CID 123750729) is N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide is CCSc1ccc(CC(=O)Nc2ccc(-c3ccc(F)c(F)c3)c(Oc3cccc(Cl)c3)c2)cc1.
What is the InChIKey of N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is HVBWBSQXGMTDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2NO2S/c1-2-35-23-10-6-18(7-11-23)14-28(33)32-21-9-12-24(19-8-13-25(30)26(31)15-19)27(17-21)34-22-5-3-4-20(29)16-22/h3-13,15-17H,2,14H2,1H3,(H,32,33).
What are the key properties of N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 510.01 g/mol, XLogP of 8.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 123750729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).