4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine

C12H16N2O5S — CID 47454150

IUPAC4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H16N2O5S/c1-2-10-3-4-11(14(15)16)9-12(10)20(17,18)13-5-7-19-8-6-13/h3-4,9H,2,5-8H2,1H3
InChIKeyDBEBISFTROMDQK-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.18
Rot. Bonds4

About 4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine

4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine (PubChem CID 47454150) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
PubChem CID47454150
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H16N2O5S/c1-2-10-3-4-11(14(15)16)9-12(10)20(17,18)13-5-7-19-8-6-13/h3-4,9H,2,5-8H2,1H3
InChIKeyDBEBISFTROMDQK-UHFFFAOYSA-N
XLogP1.18
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 119959916
[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972276
N-[(4-ethylphenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3320010
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60595981
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 75455191
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878
4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine
CID 26451934
N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133412806
(4-ethyl-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 43058655
2,2,6,6-tetramethyl-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidin-4-amine
CID 18144600

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine?
The IUPAC name of 4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine (CID 47454150) is 4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine.
What is the SMILES notation for 4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine?
The canonical SMILES for 4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine is CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine?
The InChIKey is DBEBISFTROMDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-2-10-3-4-11(14(15)16)9-12(10)20(17,18)13-5-7-19-8-6-13/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine?
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine has a molecular weight of 300.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine is sourced from PubChem (CID 47454150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).