N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide

C15H14N2O4S — CID 51287734

IUPACN-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide
SMILESCSc1ccc(NC(=O)COc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H14N2O4S/c1-22-14-7-5-11(6-8-14)16-15(18)10-21-13-4-2-3-12(9-13)17(19)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyRXXCOUBNWGEZES-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.33
Rot. Bonds6

About N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide

N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide (PubChem CID 51287734) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide
PubChem CID51287734
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC NameN-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide
SMILESCSc1ccc(NC(=O)COc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H14N2O4S/c1-22-14-7-5-11(6-8-14)16-15(18)10-21-13-4-2-3-12(9-13)17(19)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyRXXCOUBNWGEZES-UHFFFAOYSA-N
XLogP3.33
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3-methylphenoxy)-N-(4-methylsulfanylphenyl)acetamide
CID 9153755
2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide
CID 1317603
ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
CID 7865514
2-(3-ethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 2792700
2-(3-nitrophenoxy)-N-(3-phenoxyphenyl)acetamide
CID 51480450
2-(3,4-dimethylphenoxy)-N-(4-methylsulfanylphenyl)acetamide
CID 9153670
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
4-[[2-(3-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361484
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
N-(3-chloro-2-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865374

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide (CID 51287734) is N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide is CSc1ccc(NC(=O)COc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide?
The InChIKey is RXXCOUBNWGEZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-22-14-7-5-11(6-8-14)16-15(18)10-21-13-4-2-3-12(9-13)17(19)20/h2-9H,10H2,1H3,(H,16,18).
What are the key properties of N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide?
N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide has a molecular weight of 318.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 51287734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).