2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide

C16H23N3O8S2 — CID 4009668

IUPAC2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O8S2/c1-3-18(4-2)29(25,26)13-5-6-15(14(9-13)19(21)22)27-10-16(20)17-12-7-8-28(23,24)11-12/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,17,20)
InChIKeyOLFFIPWORIYCSK-UHFFFAOYSA-N
MW449.51 g/mol
LogP0.31
Rot. Bonds9

About 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4009668) has the molecular formula C16H23N3O8S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4009668
Molecular FormulaC16H23N3O8S2
Molecular Weight449.51 g/mol
Exact Mass449.09
IUPAC Name2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O8S2/c1-3-18(4-2)29(25,26)13-5-6-15(14(9-13)19(21)22)27-10-16(20)17-12-7-8-28(23,24)11-12/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,17,20)
InChIKeyOLFFIPWORIYCSK-UHFFFAOYSA-N
XLogP0.31
TPSA152.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4009668) is 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide is CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is OLFFIPWORIYCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O8S2/c1-3-18(4-2)29(25,26)13-5-6-15(14(9-13)19(21)22)27-10-16(20)17-12-7-8-28(23,24)11-12/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,17,20).
What are the key properties of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 449.51 g/mol, XLogP of 0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4009668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).