2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide

C25H22Cl2N2O5S — CID 71214645

IUPAC2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide
SMILESCCN(C(=O)COc1cc(Cl)cc(Oc2cc(C)cc(C#N)c2)c1)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C25H22Cl2N2O5S/c1-4-29(24-6-5-22(13-23(24)27)35(3,31)32)25(30)15-33-19-10-18(26)11-21(12-19)34-20-8-16(2)7-17(9-20)14-28/h5-13H,4,15H2,1-3H3
InChIKeyHKXQVZXSJMGWEU-UHFFFAOYSA-N
MW533.43 g/mol
LogP5.80
Rot. Bonds8

About 2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide

2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide (PubChem CID 71214645) has the molecular formula C25H22Cl2N2O5S and a molecular weight of 533.43 g/mol. Its IUPAC name is 2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide
PubChem CID71214645
Molecular FormulaC25H22Cl2N2O5S
Molecular Weight533.43 g/mol
Exact Mass532.06
IUPAC Name2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide
SMILESCCN(C(=O)COc1cc(Cl)cc(Oc2cc(C)cc(C#N)c2)c1)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C25H22Cl2N2O5S/c1-4-29(24-6-5-22(13-23(24)27)35(3,31)32)25(30)15-33-19-10-18(26)11-21(12-19)34-20-8-16(2)7-17(9-20)14-28/h5-13H,4,15H2,1-3H3
InChIKeyHKXQVZXSJMGWEU-UHFFFAOYSA-N
XLogP5.80
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-chloro-5-methylphenoxy)-5-methylphenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 143402513
2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide
CID 68795047
2-(4-cyanophenoxy)-N-ethyl-N-(2-methylphenyl)acetamide
CID 24690300
2-(3,5-dichlorophenoxy)-N,N-diethylacetamide
CID 84603845
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 21079637
3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile
CID 102817989
2-(4-chlorophenoxy)-N-(3,4-difluorophenyl)-N-ethylacetamide
CID 55593364
2-(3-chlorophenoxy)-N-ethyl-N-(3-methylphenyl)acetamide
CID 112977302
2-(2-chloro-4-cyanophenoxy)-N-ethyl-N-phenylacetamide
CID 8976144
2-[3-(3-chloro-5-cyanophenoxy)-5-methoxyphenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 67480750
2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide
CID 59850281
N-(2-aminophenyl)-2-(3-chlorophenoxy)-N-ethylacetamide
CID 62229641

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide?
The IUPAC name of 2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide (CID 71214645) is 2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide.
What is the SMILES notation for 2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide?
The canonical SMILES for 2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide is CCN(C(=O)COc1cc(Cl)cc(Oc2cc(C)cc(C#N)c2)c1)c1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide?
The InChIKey is HKXQVZXSJMGWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O5S/c1-4-29(24-6-5-22(13-23(24)27)35(3,31)32)25(30)15-33-19-10-18(26)11-21(12-19)34-20-8-16(2)7-17(9-20)14-28/h5-13H,4,15H2,1-3H3.
What are the key properties of 2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide?
2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide has a molecular weight of 533.43 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide is sourced from PubChem (CID 71214645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).