4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

C18H26N4O6S — CID 42946085

IUPAC4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC(C)c2nc(C(C)(C)C)no2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O6S/c1-7-21(8-2)29(25,26)13-9-10-15(14(11-13)22(23)24)27-12(3)16-19-17(20-28-16)18(4,5)6/h9-12H,7-8H2,1-6H3
InChIKeyLQTUUUAFINQOAM-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.45
Rot. Bonds8

About 4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 42946085) has the molecular formula C18H26N4O6S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID42946085
Molecular FormulaC18H26N4O6S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC Name4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC(C)c2nc(C(C)(C)C)no2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O6S/c1-7-21(8-2)29(25,26)13-9-10-15(14(11-13)22(23)24)27-12(3)16-19-17(20-28-16)18(4,5)6/h9-12H,7-8H2,1-6H3
InChIKeyLQTUUUAFINQOAM-UHFFFAOYSA-N
XLogP3.45
TPSA128.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
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'}

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Related Compounds

N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide
CID 7546717
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 8522778
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(methylcarbamoyl)propanamide
CID 4815313
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-naphthalen-1-ylpropanamide
CID 4819372
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
CID 86900974
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
CID 7642713

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 42946085) is 4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OC(C)c2nc(C(C)(C)C)no2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is LQTUUUAFINQOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6S/c1-7-21(8-2)29(25,26)13-9-10-15(14(11-13)22(23)24)27-12(3)16-19-17(20-28-16)18(4,5)6/h9-12H,7-8H2,1-6H3.
What are the key properties of 4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 426.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42946085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).