[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine

C11H16N2O5S — CID 62116720

IUPAC[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
SMILESCCS(=O)(=O)CCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-2-19(16,17)6-5-18-11-7-9(8-12)3-4-10(11)13(14)15/h3-4,7H,2,5-6,8,12H2,1H3
InChIKeyRPLMFIBUPQAZPL-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.87
Rot. Bonds7

About [3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine

[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine (PubChem CID 62116720) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is [3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine.

Molecular Properties

Compound Name[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
PubChem CID62116720
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
SMILESCCS(=O)(=O)CCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-2-19(16,17)6-5-18-11-7-9(8-12)3-4-10(11)13(14)15/h3-4,7H,2,5-6,8,12H2,1H3
InChIKeyRPLMFIBUPQAZPL-UHFFFAOYSA-N
XLogP0.87
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
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

N-[[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116392
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
CID 62116895
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080
3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide
CID 62325659
3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide
CID 55061291
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116916
[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine
CID 62116368

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine?
The IUPAC name of [3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine (CID 62116720) is [3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine.
What is the SMILES notation for [3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine?
The canonical SMILES for [3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine is CCS(=O)(=O)CCOc1cc(CN)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine?
The InChIKey is RPLMFIBUPQAZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-2-19(16,17)6-5-18-11-7-9(8-12)3-4-10(11)13(14)15/h3-4,7H,2,5-6,8,12H2,1H3.
What are the key properties of [3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine?
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine has a molecular weight of 288.32 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine is sourced from PubChem (CID 62116720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).