2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate

C12H15N2O7S- — CID 7127670

IUPAC2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O7S/c1-3-13(4-2)22(19,20)9-5-6-11(21-8-12(15)16)10(7-9)14(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16)/p-1
InChIKeyZQTFODJAPSGKLT-UHFFFAOYSA-M
MW331.33 g/mol
LogP-0.25
Rot. Bonds8

About 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate

2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate (PubChem CID 7127670) has the molecular formula C12H15N2O7S- and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate.

Molecular Properties

Compound Name2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
PubChem CID7127670
Molecular FormulaC12H15N2O7S-
Molecular Weight331.33 g/mol
Exact Mass331.06
IUPAC Name2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O7S/c1-3-13(4-2)22(19,20)9-5-6-11(21-8-12(15)16)10(7-9)14(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16)/p-1
InChIKeyZQTFODJAPSGKLT-UHFFFAOYSA-M
XLogP-0.25
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.25
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

2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(propylcarbamoyl)acetamide
CID 5123407
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 4215025
4-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24518504
N-(butylcarbamoyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 27323109
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
N-(3-aminopropyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 119407055
N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 3953984
4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3948811
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]acetate?
The IUPAC name of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate (CID 7127670) is 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate.
What is the SMILES notation for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate?
The canonical SMILES for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate is CCN(CC)S(=O)(=O)c1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate?
The InChIKey is ZQTFODJAPSGKLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N2O7S/c1-3-13(4-2)22(19,20)9-5-6-11(21-8-12(15)16)10(7-9)14(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate?
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate has a molecular weight of 331.33 g/mol, XLogP of -0.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate is sourced from PubChem (CID 7127670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).