N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C16H17N3O7S — CID 24982652

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17N3O7S/c1-2-17(11-5-6-27(25,26)9-11)14(20)8-18-15(21)12-4-3-10(19(23)24)7-13(12)16(18)22/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyQAZBSJPXHBRBIA-UHFFFAOYSA-N
MW395.39 g/mol
LogP0.23
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 24982652) has the molecular formula C16H17N3O7S and a molecular weight of 395.39 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID24982652
Molecular FormulaC16H17N3O7S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17N3O7S/c1-2-17(11-5-6-27(25,26)9-11)14(20)8-18-15(21)12-4-3-10(19(23)24)7-13(12)16(18)22/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyQAZBSJPXHBRBIA-UHFFFAOYSA-N
XLogP0.23
TPSA134.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 50.23
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 24982652) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is CCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is QAZBSJPXHBRBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S/c1-2-17(11-5-6-27(25,26)9-11)14(20)8-18-15(21)12-4-3-10(19(23)24)7-13(12)16(18)22/h3-4,7,11H,2,5-6,8-9H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 395.39 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 24982652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).