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

C19H20N2O6S — CID 3342959

IUPACN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H20N2O6S/c22-19(13-27-18-8-4-7-16(11-18)21(23)24)20(12-15-5-2-1-3-6-15)17-9-10-28(25,26)14-17/h1-8,11,17H,9-10,12-14H2
InChIKeyBJPKQGOIJRYTOE-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.19
Rot. Bonds7

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

N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide (PubChem CID 3342959) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
PubChem CID3342959
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H20N2O6S/c22-19(13-27-18-8-4-7-16(11-18)21(23)24)20(12-15-5-2-1-3-6-15)17-9-10-28(25,26)14-17/h1-8,11,17H,9-10,12-14H2
InChIKeyBJPKQGOIJRYTOE-UHFFFAOYSA-N
XLogP2.19
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.19
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-(3-nitrophenoxy)-N-phenylacetamide
CID 7864995
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)acetamide
CID 42887730
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 41032339
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8643713
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493973
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 41020030
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 27316931
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide (CID 3342959) is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide is O=C(COc1cccc([N+](=O)[O-])c1)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide?
The InChIKey is BJPKQGOIJRYTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c22-19(13-27-18-8-4-7-16(11-18)21(23)24)20(12-15-5-2-1-3-6-15)17-9-10-28(25,26)14-17/h1-8,11,17H,9-10,12-14H2.
What are the key properties of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide?
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide has a molecular weight of 404.44 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 3342959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).