2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide

C20H26N2O4S2 — CID 8928716

IUPAC2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
SMILESCc1cc(C)cc(OCCSCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C20H26N2O4S2/c1-15-11-16(2)13-18(12-15)26-9-10-27-14-20(23)21-17-5-7-19(8-6-17)28(24,25)22(3)4/h5-8,11-13H,9-10,14H2,1-4H3,(H,21,23)
InChIKeyKSRUZHSGDWNTQY-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.30
Rot. Bonds9

About 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide

2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide (PubChem CID 8928716) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
PubChem CID8928716
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
SMILESCc1cc(C)cc(OCCSCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C20H26N2O4S2/c1-15-11-16(2)13-18(12-15)26-9-10-27-14-20(23)21-17-5-7-19(8-6-17)28(24,25)22(3)4/h5-8,11-13H,9-10,14H2,1-4H3,(H,21,23)
InChIKeyKSRUZHSGDWNTQY-UHFFFAOYSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenoxy)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731594
N-[4-(dimethylsulfamoyl)phenyl]-2-methylsulfanylacetamide
CID 2465537
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731597
2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 134064419
N-(2,6-difluorophenyl)-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetamide
CID 8928675
2-(2,4-dimethylphenyl)sulfanyl-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2616332
N-[4-(dimethylsulfamoyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 9494987
1-[2-(3,5-dimethylphenoxy)ethyl]-1-methyl-3-(4-sulfamoylphenyl)urea
CID 17417410
3-(2,5-dimethylphenoxy)-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 4802672
3-(3,5-dimethylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55573139
N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8750734
N-methyl-4-[[2-[2-(3-methylphenoxy)ethylsulfanyl]acetyl]amino]benzamide
CID 55535269

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide (CID 8928716) is 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide is Cc1cc(C)cc(OCCSCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The InChIKey is KSRUZHSGDWNTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-15-11-16(2)13-18(12-15)26-9-10-27-14-20(23)21-17-5-7-19(8-6-17)28(24,25)22(3)4/h5-8,11-13H,9-10,14H2,1-4H3,(H,21,23).
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide has a molecular weight of 422.57 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 8928716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).