2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide

C21H27N3O4S2 — CID 17438919

IUPAC2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)CSc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-4-24(5-2)30(27,28)20-12-6-17(7-13-20)14-22-21(26)15-29-19-10-8-18(9-11-19)23-16(3)25/h6-13H,4-5,14-15H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyWDHXLWKKPVTCLF-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.08
Rot. Bonds10

About 2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide

2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 17438919) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide
PubChem CID17438919
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)CSc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-4-24(5-2)30(27,28)20-12-6-17(7-13-20)14-22-21(26)15-29-19-10-8-18(9-11-19)23-16(3)25/h6-13H,4-5,14-15H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyWDHXLWKKPVTCLF-UHFFFAOYSA-N
XLogP3.08
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-acetamidophenyl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 18153979
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 26423929
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 60574292
2-(4-acetamidophenyl)sulfanyl-N-ethylacetamide
CID 35964472
2-(3-chloro-4-fluorophenyl)sulfanyl-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 29479540
N-(4-acetamidophenyl)-4-(diethylsulfamoyl)benzamide
CID 7940158
N-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]acetamide
CID 39387601
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46584438
N-[4-[butyl(ethyl)sulfamoyl]phenyl]acetamide
CID 2164655
1-benzyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 41249851
N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9415957
N-[4-(diethylsulfamoyl)phenyl]-4-phenylsulfanylbutanamide
CID 18075261

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide (CID 17438919) is 2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CSc2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide?
The InChIKey is WDHXLWKKPVTCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-4-24(5-2)30(27,28)20-12-6-17(7-13-20)14-22-21(26)15-29-19-10-8-18(9-11-19)23-16(3)25/h6-13H,4-5,14-15H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide?
2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 449.60 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 17438919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).