N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide

C14H17FN2O6S — CID 6601102

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESCCN(C(=O)COc1cc(F)ccc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FN2O6S/c1-2-16(11-5-6-24(21,22)9-11)14(18)8-23-13-7-10(15)3-4-12(13)17(19)20/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyDSHJQNXPMVLIKJ-NSHDSACASA-N
MW360.36 g/mol
LogP1.15
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide (PubChem CID 6601102) has the molecular formula C14H17FN2O6S and a molecular weight of 360.36 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide
PubChem CID6601102
Molecular FormulaC14H17FN2O6S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESCCN(C(=O)COc1cc(F)ccc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FN2O6S/c1-2-16(11-5-6-24(21,22)9-11)14(18)8-23-13-7-10(15)3-4-12(13)17(19)20/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyDSHJQNXPMVLIKJ-NSHDSACASA-N
XLogP1.15
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.15
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-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
CID 2638344
N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 46821326
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 40574829
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628563
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide
CID 8537615
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-naphthalen-1-yloxyacetamide
CID 7851016
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
CID 3352715
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 3361975
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide (CID 6601102) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide is CCN(C(=O)COc1cc(F)ccc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide?
The InChIKey is DSHJQNXPMVLIKJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H17FN2O6S/c1-2-16(11-5-6-24(21,22)9-11)14(18)8-23-13-7-10(15)3-4-12(13)17(19)20/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide has a molecular weight of 360.36 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide is sourced from PubChem (CID 6601102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).