4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine

C12H15FN2O5S — CID 115589516

IUPAC4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C(C)CO1
InChIInChI=1S/C12H15FN2O5S/c1-8-7-20-9(2)6-14(8)21(18,19)11-5-3-4-10(13)12(11)15(16)17/h3-5,8-9H,6-7H2,1-2H3
InChIKeyFBSLPMDYFQSSEB-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.53
Rot. Bonds3

About 4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine

4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine (PubChem CID 115589516) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine.

Molecular Properties

Compound Name4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
PubChem CID115589516
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C(C)CO1
InChIInChI=1S/C12H15FN2O5S/c1-8-7-20-9(2)6-14(8)21(18,19)11-5-3-4-10(13)12(11)15(16)17/h3-5,8-9H,6-7H2,1-2H3
InChIKeyFBSLPMDYFQSSEB-UHFFFAOYSA-N
XLogP1.53
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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

1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
CID 112695664
(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine
CID 98720380
(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 104967306
4-(2-chlorophenyl)sulfonyl-2,5-dimethylmorpholine
CID 46596057
[4-(2,5-dimethylmorpholin-4-yl)sulfonyl-3-fluorophenyl]methanamine
CID 79186896
(2S,5R)-2,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]sulfonylmorpholine
CID 51936673
4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 43544676
3-(2,5-dimethylmorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
CID 114791367
2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine
CID 81211272
1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidine
CID 47261344
(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 103956192
[2-(2,5-dimethylmorpholin-4-yl)sulfonyl-4-fluorophenyl]methanamine
CID 102920372

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
The IUPAC name of 4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine (CID 115589516) is 4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine.
What is the SMILES notation for 4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
The canonical SMILES for 4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine is CC1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C(C)CO1.
What is the InChIKey of 4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
The InChIKey is FBSLPMDYFQSSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-8-7-20-9(2)6-14(8)21(18,19)11-5-3-4-10(13)12(11)15(16)17/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine has a molecular weight of 318.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine is sourced from PubChem (CID 115589516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).