4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

C19H29N3O6S — CID 3331320

IUPAC4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H29N3O6S/c1-5-20(6-2)29(26,27)16-10-11-18(17(12-16)22(24)25)28-13-19(23)21-14(3)8-7-9-15(21)4/h10-12,14-15H,5-9,13H2,1-4H3
InChIKeyLYNZTBQMBPHHHG-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.79
Rot. Bonds8

About 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 3331320) has the molecular formula C19H29N3O6S and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID3331320
Molecular FormulaC19H29N3O6S
Molecular Weight427.52 g/mol
Exact Mass427.18
IUPAC Name4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H29N3O6S/c1-5-20(6-2)29(26,27)16-10-11-18(17(12-16)22(24)25)28-13-19(23)21-14(3)8-7-9-15(21)4/h10-12,14-15H,5-9,13H2,1-4H3
InChIKeyLYNZTBQMBPHHHG-UHFFFAOYSA-N
XLogP2.79
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.79
H-Bond Donors ≤ 50
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'}

Analyze 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 7555537
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885314
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide
CID 7546626
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 4215025
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313381
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
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-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 3283411

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 3331320) is 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is LYNZTBQMBPHHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O6S/c1-5-20(6-2)29(26,27)16-10-11-18(17(12-16)22(24)25)28-13-19(23)21-14(3)8-7-9-15(21)4/h10-12,14-15H,5-9,13H2,1-4H3.
What are the key properties of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 427.52 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3331320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).