N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide

C14H18N2O6S — CID 4814894

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide
SMILESCCN(C(=O)COc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N2O6S/c1-2-15(11-7-8-23(20,21)10-11)14(17)9-22-13-6-4-3-5-12(13)16(18)19/h3-6,11H,2,7-10H2,1H3
InChIKeyNCWWBUGGFPUKKP-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.01
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide (PubChem CID 4814894) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide
PubChem CID4814894
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide
SMILESCCN(C(=O)COc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N2O6S/c1-2-15(11-7-8-23(20,21)10-11)14(17)9-22-13-6-4-3-5-12(13)16(18)19/h3-6,11H,2,7-10H2,1H3
InChIKeyNCWWBUGGFPUKKP-UHFFFAOYSA-N
XLogP1.01
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.01
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

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide
CID 4841437
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4009668
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2563567
1-[2-(2-Nitrophenoxy)acetyl]pyrrolidin-2-one
CID 482235
N-butyl-2-(2-nitrophenoxy)acetamide
CID 2500379
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 2818482
1,1-Dioxidotetrahydrothien-3-yl (2-nitrophenoxy)acetate
CID 3276440
1-(2-Methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4793952
N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-(4-nitrophenoxy)acetamide
CID 16320587
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(furan-2-ylmethyl)-2-(2-nitrophenoxy)acetamide
CID 16445920
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-methoxybenzyl)-2-(2-nitrophenoxy)acetamide
CID 16446845
N-(3-bromobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(2-nitrophenoxy)acetamide
CID 3790972

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide (CID 4814894) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide is CCN(C(=O)COc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide?
The InChIKey is NCWWBUGGFPUKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-2-15(11-7-8-23(20,21)10-11)14(17)9-22-13-6-4-3-5-12(13)16(18)19/h3-6,11H,2,7-10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide has a molecular weight of 342.37 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 4814894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).