N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide

C17H18N2O3S — CID 122144255

IUPACN-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide
SMILESCSc1ccccc1CN(C)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O3S/c1-18(12-14-5-3-4-6-16(14)23-2)17(20)11-13-7-9-15(10-8-13)19(21)22/h3-10H,11-12H2,1-2H3
InChIKeyRYIWTLYWSFWOLQ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.52
Rot. Bonds6

About N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide

N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide (PubChem CID 122144255) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide
PubChem CID122144255
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide
SMILESCSc1ccccc1CN(C)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O3S/c1-18(12-14-5-3-4-6-16(14)23-2)17(20)11-13-7-9-15(10-8-13)19(21)22/h3-10H,11-12H2,1-2H3
InChIKeyRYIWTLYWSFWOLQ-UHFFFAOYSA-N
XLogP3.52
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxypropyl)-N-methyl-2-(4-nitrophenyl)acetamide
CID 62332693
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 43010406
N-[3-(dimethylamino)propyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 69063860
N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 51174811
N-methyl-2-(4-nitrophenyl)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 34470185
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 26731366
N-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757
N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-pyridin-4-ylsulfanylacetamide
CID 122144252
2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
CID 62819150
N-methyl-N-[(2-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)propanamide
CID 112832707
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167
N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55813861

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide (CID 122144255) is N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide is CSc1ccccc1CN(C)C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is RYIWTLYWSFWOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-18(12-14-5-3-4-6-16(14)23-2)17(20)11-13-7-9-15(10-8-13)19(21)22/h3-10H,11-12H2,1-2H3.
What are the key properties of N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide?
N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 330.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 122144255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).