2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide

C14H18F3N3O6S — CID 4215025

IUPAC2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18F3N3O6S/c1-3-19(4-2)27(24,25)10-5-6-12(11(7-10)20(22)23)26-8-13(21)18-9-14(15,16)17/h5-7H,3-4,8-9H2,1-2H3,(H,18,21)
InChIKeyTXMYOFHPDCRKIZ-UHFFFAOYSA-N
MW413.37 g/mol
LogP1.68
Rot. Bonds9

About 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 4215025) has the molecular formula C14H18F3N3O6S and a molecular weight of 413.37 g/mol. Its IUPAC name is 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID4215025
Molecular FormulaC14H18F3N3O6S
Molecular Weight413.37 g/mol
Exact Mass413.09
IUPAC Name2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18F3N3O6S/c1-3-19(4-2)27(24,25)10-5-6-12(11(7-10)20(22)23)26-8-13(21)18-9-14(15,16)17/h5-7H,3-4,8-9H2,1-2H3,(H,18,21)
InChIKeyTXMYOFHPDCRKIZ-UHFFFAOYSA-N
XLogP1.68
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
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

2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
N-(3-aminopropyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 119407055
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(propylcarbamoyl)acetamide
CID 5123407
N-(butylcarbamoyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 27323109
N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 3953984
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,4-difluorophenyl)acetamide
CID 5134545
2-(2-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 2500342
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 3283411
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3331320

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 4215025) is 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide is CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is TXMYOFHPDCRKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O6S/c1-3-19(4-2)27(24,25)10-5-6-12(11(7-10)20(22)23)26-8-13(21)18-9-14(15,16)17/h5-7H,3-4,8-9H2,1-2H3,(H,18,21).
What are the key properties of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 413.37 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 4215025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).