2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide

C21H28N2O3S2 — CID 33452266

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(CSCC(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H28N2O3S2/c1-16(2)23-28(25,26)15-20-7-5-4-6-19(20)12-22-21(24)14-27-13-18-10-8-17(3)9-11-18/h4-11,16,23H,12-15H2,1-3H3,(H,22,24)
InChIKeyQMCHZJOOPWVZKW-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.37
Rot. Bonds10

About 2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide (PubChem CID 33452266) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
PubChem CID33452266
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(CSCC(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H28N2O3S2/c1-16(2)23-28(25,26)15-20-7-5-4-6-19(20)12-22-21(24)14-27-13-18-10-8-17(3)9-11-18/h4-11,16,23H,12-15H2,1-3H3,(H,22,24)
InChIKeyQMCHZJOOPWVZKW-UHFFFAOYSA-N
XLogP3.37
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 110902360
1-[2-[[(4-methylphenyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 119122181
2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 119307081
2-[4-(4-methylphenoxy)phenoxy]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 24633534
N-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 775085
2-(4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 17408196
3-(4-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 18121351
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55929746
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 119307075
2-cyclopentyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 18121313
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 119307074
4-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzenesulfonamide
CID 17416351

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide (CID 33452266) is 2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide is Cc1ccc(CSCC(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide?
The InChIKey is QMCHZJOOPWVZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-16(2)23-28(25,26)15-20-7-5-4-6-19(20)12-22-21(24)14-27-13-18-10-8-17(3)9-11-18/h4-11,16,23H,12-15H2,1-3H3,(H,22,24).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide has a molecular weight of 420.60 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 33452266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).