N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide

C12H17FN2O5S — CID 82847137

IUPACN-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
SMILESCCOCCN(CC)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O5S/c1-3-14(7-8-20-4-2)21(18,19)10-5-6-12(15(16)17)11(13)9-10/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyOKLYTGCRVSWJKT-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.78
Rot. Bonds8

About N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide

N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 82847137) has the molecular formula C12H17FN2O5S and a molecular weight of 320.34 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID82847137
Molecular FormulaC12H17FN2O5S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC NameN-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
SMILESCCOCCN(CC)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O5S/c1-3-14(7-8-20-4-2)21(18,19)10-5-6-12(15(16)17)11(13)9-10/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyOKLYTGCRVSWJKT-UHFFFAOYSA-N
XLogP1.78
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 63691664
N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
CID 82854137
4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 65481240
4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide
CID 81450839
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
N-(2-ethoxyethyl)-N-ethyl-4-(propylamino)benzenesulfonamide
CID 63692201
5-[2-ethoxyethyl(ethyl)sulfamoyl]-2-hydroxybenzoic acid
CID 63697925
4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 81057984
3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
CID 82855298
2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid
CID 107090087
5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 81061940

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide (CID 82847137) is N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide is CCOCCN(CC)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is OKLYTGCRVSWJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O5S/c1-3-14(7-8-20-4-2)21(18,19)10-5-6-12(15(16)17)11(13)9-10/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide?
N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 320.34 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82847137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).