2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid

C12H16N2O7S — CID 3843135

IUPAC2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
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)
InChIKeyZQTFODJAPSGKLT-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.09
Rot. Bonds8

About 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid

2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid (PubChem CID 3843135) has the molecular formula C12H16N2O7S and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
PubChem CID3843135
Molecular FormulaC12H16N2O7S
Molecular Weight332.33 g/mol
Exact Mass332.07
IUPAC Name2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
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)
InChIKeyZQTFODJAPSGKLT-UHFFFAOYSA-N
XLogP1.09
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.09
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]acetate
CID 7127670
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
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,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
CID 7642713
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(propylcarbamoyl)acetamide
CID 5123407
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]acetic acid?
The IUPAC name of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid (CID 3843135) is 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid 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]acetic acid?
The InChIKey is ZQTFODJAPSGKLT-UHFFFAOYSA-N. 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).
What are the key properties of 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid?
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid has a molecular weight of 332.33 g/mol, XLogP of 1.09, 8 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]acetic acid is sourced from PubChem (CID 3843135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).