N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide

C13H18N2O6S — CID 21209849

IUPACN,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide
SMILESCCN(CC)C(=O)COc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6S/c1-4-14(5-2)13(16)9-21-12-7-6-10(22(3,19)20)8-11(12)15(17)18/h6-8H,4-5,9H2,1-3H3
InChIKeyPYHICTBDLDJLBU-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.25
Rot. Bonds7

About N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide

N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide (PubChem CID 21209849) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide
PubChem CID21209849
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC NameN,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide
SMILESCCN(CC)C(=O)COc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6S/c1-4-14(5-2)13(16)9-21-12-7-6-10(22(3,19)20)8-11(12)15(17)18/h6-8H,4-5,9H2,1-3H3
InChIKeyPYHICTBDLDJLBU-UHFFFAOYSA-N
XLogP1.25
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
CID 43137713
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
2-(4-chloro-2-nitrophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78764848
N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide
CID 62115032
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 4821509
N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 87018691
6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine
CID 167530155
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
N-ethyl-N-(3-hydroxypropyl)-2-(2-nitrophenoxy)acetamide
CID 115771500
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide?
The IUPAC name of N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide (CID 21209849) is N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide is CCN(CC)C(=O)COc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide?
The InChIKey is PYHICTBDLDJLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-4-14(5-2)13(16)9-21-12-7-6-10(22(3,19)20)8-11(12)15(17)18/h6-8H,4-5,9H2,1-3H3.
What are the key properties of N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide?
N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide has a molecular weight of 330.36 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 21209849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).