5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide

C11H17N3O5S — CID 81061940

IUPAC5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-3-19-7-6-13(2)20(17,18)11-8-9(12)4-5-10(11)14(15)16/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyPTMYEGLTPPJRFG-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.83
Rot. Bonds7

About 5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide

5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 81061940) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
PubChem CID81061940
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-3-19-7-6-13(2)20(17,18)11-8-9(12)4-5-10(11)14(15)16/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyPTMYEGLTPPJRFG-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-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 81057984
4-amino-N-(2-ethoxyethyl)-N,2-dimethylbenzenesulfonamide
CID 81053199
4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 63691664
5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide
CID 62156814
6-amino-N-(2-ethoxyethyl)-N-methyl-1H-indole-3-sulfonamide
CID 81053511
2-amino-4-chloro-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81053351
5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62145688
5-amino-N-(2-ethoxyethyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 81052882
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62159096
2-amino-N-(2-ethoxyethyl)-N,4,5-trimethylbenzenesulfonamide
CID 81053826
5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 62158780

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of 5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide (CID 81061940) is 5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide is CCOCCN(C)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is PTMYEGLTPPJRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-3-19-7-6-13(2)20(17,18)11-8-9(12)4-5-10(11)14(15)16/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of 5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide?
5-amino-N-(2-ethoxyethyl)-N-methyl-2-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 5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 81061940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).