2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine

C13H18N2O5S — CID 4994526

IUPAC2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
SMILESCC1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C13H18N2O5S/c1-10-7-14(8-11(2)20-10)21(18,19)9-12-5-3-4-6-13(12)15(16)17/h3-6,10-11H,7-9H2,1-2H3
InChIKeyZGTATMWCPBRCCU-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.53
Rot. Bonds4

About 2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine

2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine (PubChem CID 4994526) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
PubChem CID4994526
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
SMILESCC1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C13H18N2O5S/c1-10-7-14(8-11(2)20-10)21(18,19)9-12-5-3-4-6-13(12)15(16)17/h3-6,10-11H,7-9H2,1-2H3
InChIKeyZGTATMWCPBRCCU-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 ≤ 500314.36
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

3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol
CID 114680569
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide
CID 26863026
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine
CID 95567475
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
[1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol
CID 62022024
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine
CID 3765997
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(2-nitrophenyl)acetamide
CID 24646123
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline
CID 47085793
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 102934348

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine (CID 4994526) is 2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine is CC1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CC(C)O1.
What is the InChIKey of 2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine?
The InChIKey is ZGTATMWCPBRCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10-7-14(8-11(2)20-10)21(18,19)9-12-5-3-4-6-13(12)15(16)17/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine?
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine has a molecular weight of 314.36 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 2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine is sourced from PubChem (CID 4994526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).