3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide

C13H17ClN2O2S — CID 30827481

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccccc1Cl)C(=O)CCSCC(N)=O
InChIInChI=1S/C13H17ClN2O2S/c1-16(8-10-4-2-3-5-11(10)14)13(18)6-7-19-9-12(15)17/h2-5H,6-9H2,1H3,(H2,15,17)
InChIKeyZLIIMNCKYCFISM-UHFFFAOYSA-N
MW300.81 g/mol
LogP1.91
Rot. Bonds7

About 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide (PubChem CID 30827481) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
PubChem CID30827481
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccccc1Cl)C(=O)CCSCC(N)=O
InChIInChI=1S/C13H17ClN2O2S/c1-16(8-10-4-2-3-5-11(10)14)13(18)6-7-19-9-12(15)17/h2-5H,6-9H2,1H3,(H2,15,17)
InChIKeyZLIIMNCKYCFISM-UHFFFAOYSA-N
XLogP1.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
7-amino-N-[(2-chlorophenyl)methyl]-N-methylheptanamide;hydrochloride
CID 119682648
N-[(2-chlorophenyl)methyl]-2-(2-chlorophenyl)sulfanyl-N-methylacetamide
CID 112790303
3-(4-aminophenyl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 61117836
2-(2-aminophenyl)-N-[(2-chlorophenyl)methyl]-N-methylacetamide
CID 61117245
N-[(2-chlorophenyl)methyl]-N-methyl-4-pyrrolidin-1-ylpentanamide
CID 119066296
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
N-[(2-chlorophenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 60686804
N-[(2-chlorophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605024
N-[(2-chlorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60685447
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933
N-[(2-chlorophenyl)methyl]-N-methyl-2-naphthalen-2-ylsulfanylacetamide
CID 7535734

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide (CID 30827481) is 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide is CN(Cc1ccccc1Cl)C(=O)CCSCC(N)=O.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide?
The InChIKey is ZLIIMNCKYCFISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-16(8-10-4-2-3-5-11(10)14)13(18)6-7-19-9-12(15)17/h2-5H,6-9H2,1H3,(H2,15,17).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide has a molecular weight of 300.81 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 30827481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).