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

C18H19N3O6S — CID 8643713

IUPACN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N3O6S/c22-17(12-27-16-7-4-9-19-18(16)21(23)24)20(11-14-5-2-1-3-6-14)15-8-10-28(25,26)13-15/h1-7,9,15H,8,10-13H2/t15-/m0/s1
InChIKeyYDLFXRGOEJVTPM-HNNXBMFYSA-N
MW405.43 g/mol
LogP1.58
Rot. Bonds7

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

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide (PubChem CID 8643713) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
PubChem CID8643713
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N3O6S/c22-17(12-27-16-7-4-9-19-18(16)21(23)24)20(11-14-5-2-1-3-6-14)15-8-10-28(25,26)13-15/h1-7,9,15H,8,10-13H2/t15-/m0/s1
InChIKeyYDLFXRGOEJVTPM-HNNXBMFYSA-N
XLogP1.58
TPSA119.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.58
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-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8648835
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 3342959
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
CID 3352715
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879
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-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 40574829
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493477
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide (CID 8643713) is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide is O=C(COc1cccnc1[N+](=O)[O-])N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The InChIKey is YDLFXRGOEJVTPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c22-17(12-27-16-7-4-9-19-18(16)21(23)24)20(11-14-5-2-1-3-6-14)15-8-10-28(25,26)13-15/h1-7,9,15H,8,10-13H2/t15-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide has a molecular weight of 405.43 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide is sourced from PubChem (CID 8643713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).