2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine

C11H16N2O5S — CID 82181158

IUPAC2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine
SMILESNCCOCCS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O5S/c12-5-6-18-7-8-19(16,17)9-10-1-3-11(4-2-10)13(14)15/h1-4H,5-9,12H2
InChIKeyJPXNEZUVRLCYDG-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.48
Rot. Bonds8

About 2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine

2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine (PubChem CID 82181158) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine
PubChem CID82181158
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine
SMILESNCCOCCS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O5S/c12-5-6-18-7-8-19(16,17)9-10-1-3-11(4-2-10)13(14)15/h1-4H,5-9,12H2
InChIKeyJPXNEZUVRLCYDG-UHFFFAOYSA-N
XLogP0.48
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine?
The IUPAC name of 2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine (CID 82181158) is 2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine is NCCOCCS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine?
The InChIKey is JPXNEZUVRLCYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c12-5-6-18-7-8-19(16,17)9-10-1-3-11(4-2-10)13(14)15/h1-4H,5-9,12H2.
What are the key properties of 2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine?
2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine has a molecular weight of 288.32 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine is sourced from PubChem (CID 82181158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).