N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide

C12H16ClNO3S2 — CID 56782791

IUPACN-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide
SMILESCS(=O)(=O)CCSCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO3S2/c1-19(16,17)7-6-18-9-12(15)14-8-10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3,(H,14,15)
InChIKeyGSYHMNYIWSVUSH-UHFFFAOYSA-N
MW321.85 g/mol
LogP1.73
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide

N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide (PubChem CID 56782791) has the molecular formula C12H16ClNO3S2 and a molecular weight of 321.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide
PubChem CID56782791
Molecular FormulaC12H16ClNO3S2
Molecular Weight321.85 g/mol
Exact Mass321.03
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide
SMILESCS(=O)(=O)CCSCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO3S2/c1-19(16,17)7-6-18-9-12(15)14-8-10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3,(H,14,15)
InChIKeyGSYHMNYIWSVUSH-UHFFFAOYSA-N
XLogP1.73
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide
CID 2819419
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 38958373
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
N-[(4-chlorophenyl)methyl]-2-(propylsulfonylamino)acetamide
CID 110285291
2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81223186
N-[(4-chlorophenyl)methyl]-2-[2-(2-methylphenoxy)ethylsulfanyl]acetamide
CID 31088989
N-[(4-chlorophenyl)methyl]-2-propylsulfonylacetamide
CID 47207530
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide
CID 2819433
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylsulfonylamino]acetamide
CID 110285326
methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
CID 94691458
3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 4064424
2-(2-amino-4-chlorophenyl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 43250933

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide (CID 56782791) is N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide is CS(=O)(=O)CCSCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide?
The InChIKey is GSYHMNYIWSVUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S2/c1-19(16,17)7-6-18-9-12(15)14-8-10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3,(H,14,15).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide?
N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide has a molecular weight of 321.85 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide is sourced from PubChem (CID 56782791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).