4-(2-aminoethoxy)-3-nitrobenzenesulfonamide

C8H11N3O5S — CID 62347424

IUPAC4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
SMILESNCCOc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O5S/c9-3-4-16-8-2-1-6(17(10,14)15)5-7(8)11(12)13/h1-2,5H,3-4,9H2,(H2,10,14,15)
InChIKeyVAAPOWNCCDBRMD-UHFFFAOYSA-N
MW261.26 g/mol
LogP-0.42
Rot. Bonds5

About 4-(2-aminoethoxy)-3-nitrobenzenesulfonamide

4-(2-aminoethoxy)-3-nitrobenzenesulfonamide (PubChem CID 62347424) has the molecular formula C8H11N3O5S and a molecular weight of 261.26 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
PubChem CID62347424
Molecular FormulaC8H11N3O5S
Molecular Weight261.26 g/mol
Exact Mass261.04
IUPAC Name4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
SMILESNCCOc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O5S/c9-3-4-16-8-2-1-6(17(10,14)15)5-7(8)11(12)13/h1-2,5H,3-4,9H2,(H2,10,14,15)
InChIKeyVAAPOWNCCDBRMD-UHFFFAOYSA-N
XLogP-0.42
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-(2-aminoethoxy)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 55065259
4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
CID 67227511
6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine
CID 167530155
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide
CID 52554320
4-(2,6-dichlorophenoxy)-3-nitrobenzenesulfonamide
CID 2798123
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
2-(2,3-dimethyl-4-nitrophenoxy)ethanamine
CID 82673085
4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide
CID 67126502
4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide
CID 9112472
N-(4-fluorophenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55529140
2-fluoro-4-(2-fluoroethoxy)-5-nitrobenzenesulfonamide
CID 80695092

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(2-aminoethoxy)-3-nitrobenzenesulfonamide (CID 62347424) is 4-(2-aminoethoxy)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(2-aminoethoxy)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(2-aminoethoxy)-3-nitrobenzenesulfonamide is NCCOc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-aminoethoxy)-3-nitrobenzenesulfonamide?
The InChIKey is VAAPOWNCCDBRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5S/c9-3-4-16-8-2-1-6(17(10,14)15)5-7(8)11(12)13/h1-2,5H,3-4,9H2,(H2,10,14,15).
What are the key properties of 4-(2-aminoethoxy)-3-nitrobenzenesulfonamide?
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide has a molecular weight of 261.26 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62347424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).