N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide

C13H12Cl2N2O3S — CID 2148393

IUPACN-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide
SMILESC[C@@H]1SCC(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C13H12Cl2N2O3S/c1-7-13(20)17(12(19)6-21-7)5-11(18)16-8-2-3-9(14)10(15)4-8/h2-4,7H,5-6H2,1H3,(H,16,18)/t7-/m0/s1
InChIKeyQBSBNAOFSQWQKI-ZETCQYMHSA-N
MW347.22 g/mol
LogP2.42
Rot. Bonds3

About N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide

N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide (PubChem CID 2148393) has the molecular formula C13H12Cl2N2O3S and a molecular weight of 347.22 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide
PubChem CID2148393
Molecular FormulaC13H12Cl2N2O3S
Molecular Weight347.22 g/mol
Exact Mass345.99
IUPAC NameN-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide
SMILESC[C@@H]1SCC(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C13H12Cl2N2O3S/c1-7-13(20)17(12(19)6-21-7)5-11(18)16-8-2-3-9(14)10(15)4-8/h2-4,7H,5-6H2,1H3,(H,16,18)/t7-/m0/s1
InChIKeyQBSBNAOFSQWQKI-ZETCQYMHSA-N
XLogP2.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4550903
2-(2-methyl-3,5-dioxothiomorpholin-4-yl)-N-(3-methylphenyl)acetamide
CID 3530495
2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2148419
N-(2,5-dimethylphenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148369
N-(3,4-dichlorophenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124723099
N-(2-methoxyphenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148399
ethyl (2Z)-2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401375
ethyl (2E)-2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401374
N-(3,4-dichlorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2697918
N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3157341
N-(3,4-dichlorophenyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800329
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide (CID 2148393) is N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide is C[C@@H]1SCC(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide?
The InChIKey is QBSBNAOFSQWQKI-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3S/c1-7-13(20)17(12(19)6-21-7)5-11(18)16-8-2-3-9(14)10(15)4-8/h2-4,7H,5-6H2,1H3,(H,16,18)/t7-/m0/s1.
What are the key properties of N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide?
N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide has a molecular weight of 347.22 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide is sourced from PubChem (CID 2148393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).