N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide

C13H21N3O5S — CID 120717874

IUPACN-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
SMILESCOCCNCCNS(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C13H21N3O5S/c1-10-4-5-12(16(17)18)13(11(10)2)22(19,20)15-7-6-14-8-9-21-3/h4-5,14-15H,6-9H2,1-3H3
InChIKeyDPGJYMZLCZYIHT-UHFFFAOYSA-N
MW331.39 g/mol
LogP0.73
Rot. Bonds9

About N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide

N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide (PubChem CID 120717874) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
PubChem CID120717874
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC NameN-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
SMILESCOCCNCCNS(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C13H21N3O5S/c1-10-4-5-12(16(17)18)13(11(10)2)22(19,20)15-7-6-14-8-9-21-3/h4-5,14-15H,6-9H2,1-3H3
InChIKeyDPGJYMZLCZYIHT-UHFFFAOYSA-N
XLogP0.73
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716435
N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120717643
5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide
CID 120717656
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071366
N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120717476
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977376
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide (CID 120717874) is N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide is COCCNCCNS(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C.
What is the InChIKey of N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide?
The InChIKey is DPGJYMZLCZYIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-10-4-5-12(16(17)18)13(11(10)2)22(19,20)15-7-6-14-8-9-21-3/h4-5,14-15H,6-9H2,1-3H3.
What are the key properties of N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide?
N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide has a molecular weight of 331.39 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 120717874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).