2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine

C12H15FN2O5S — CID 82846633

IUPAC2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
SMILESCCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CCO1
InChIInChI=1S/C12H15FN2O5S/c1-2-9-8-14(5-6-20-9)21(18,19)10-3-4-12(15(16)17)11(13)7-10/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyCCGGQEUTBCWBRO-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.53
Rot. Bonds4

About 2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine

2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine (PubChem CID 82846633) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine.

Molecular Properties

Compound Name2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
PubChem CID82846633
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
SMILESCCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CCO1
InChIInChI=1S/C12H15FN2O5S/c1-2-9-8-14(5-6-20-9)21(18,19)10-3-4-12(15(16)17)11(13)7-10/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyCCGGQEUTBCWBRO-UHFFFAOYSA-N
XLogP1.53
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.53
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

4-(4-bromo-3-fluorophenyl)sulfonyl-2-ethylmorpholine
CID 113242547
3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146105
[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81208390
[4-(4-methyl-3-nitrophenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398346
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine
CID 42947765
3-(2-ethylmorpholin-4-yl)sulfonylaniline
CID 43562350
(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 25415131
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 82846589
2-[4-(3,4-difluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433225
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine?
The IUPAC name of 2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine (CID 82846633) is 2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine.
What is the SMILES notation for 2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine?
The canonical SMILES for 2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine is CCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CCO1.
What is the InChIKey of 2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine?
The InChIKey is CCGGQEUTBCWBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-2-9-8-14(5-6-20-9)21(18,19)10-3-4-12(15(16)17)11(13)7-10/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of 2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine?
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine has a molecular weight of 318.33 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine is sourced from PubChem (CID 82846633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).