4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide

C11H17N3O5S — CID 81057984

IUPAC4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O5S/c1-3-19-7-6-13(2)20(17,18)9-4-5-10(12)11(8-9)14(15)16/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyWRUORJZALVFJCL-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.83
Rot. Bonds7

About 4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide

4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 81057984) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID81057984
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O5S/c1-3-19-7-6-13(2)20(17,18)9-4-5-10(12)11(8-9)14(15)16/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyWRUORJZALVFJCL-UHFFFAOYSA-N
XLogP0.83
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide
CID 43263670
5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 81061940
3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide
CID 81067596
4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 64519441
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899
3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
CID 112664013
N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82847137
4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 63691664
2-amino-N-(2-ethoxyethyl)-N,4,5-trimethylbenzenesulfonamide
CID 81053826
2-amino-4-chloro-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81053351
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide (CID 81057984) is 4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide is CCOCCN(C)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is WRUORJZALVFJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-3-19-7-6-13(2)20(17,18)9-4-5-10(12)11(8-9)14(15)16/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of 4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide?
4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 303.34 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 81057984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).