N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide

C14H19N3O6S — CID 40574829

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
SMILESCCN(C(=O)COc1ccc(C)nc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19N3O6S/c1-3-16(11-6-7-24(21,22)9-11)13(18)8-23-12-5-4-10(2)15-14(12)17(19)20/h4-5,11H,3,6-9H2,1-2H3/t11-/m0/s1
InChIKeyXSHOGWIRROZTOC-NSHDSACASA-N
MW357.39 g/mol
LogP0.71
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide (PubChem CID 40574829) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
PubChem CID40574829
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
SMILESCCN(C(=O)COc1ccc(C)nc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19N3O6S/c1-3-16(11-6-7-24(21,22)9-11)13(18)8-23-12-5-4-10(2)15-14(12)17(19)20/h4-5,11H,3,6-9H2,1-2H3/t11-/m0/s1
InChIKeyXSHOGWIRROZTOC-NSHDSACASA-N
XLogP0.71
TPSA119.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 6601102
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-naphthalen-1-yloxyacetamide
CID 7851016
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8643713
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
CID 51515598
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139
2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7865974
2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2608587
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628563
2-[(2-amino-6-methyl-3-pyridinyl)oxy]-N-cyclopropyl-N-ethylacetamide
CID 62097639
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide
CID 8537615

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide (CID 40574829) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide is CCN(C(=O)COc1ccc(C)nc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide?
The InChIKey is XSHOGWIRROZTOC-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-3-16(11-6-7-24(21,22)9-11)13(18)8-23-12-5-4-10(2)15-14(12)17(19)20/h4-5,11H,3,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide has a molecular weight of 357.39 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide is sourced from PubChem (CID 40574829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).