2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine

C12H16N2O5S — CID 551011

IUPAC2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1
InChIInChI=1S/C12H16N2O5S/c1-9-7-13(8-10(2)19-9)20(17,18)12-5-3-11(4-6-12)14(15)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyXVENDFRFPBJYCR-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.39
Rot. Bonds3

About 2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine

2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine (PubChem CID 551011) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine
PubChem CID551011
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1
InChIInChI=1S/C12H16N2O5S/c1-9-7-13(8-10(2)19-9)20(17,18)12-5-3-11(4-6-12)14(15)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyXVENDFRFPBJYCR-UHFFFAOYSA-N
XLogP1.39
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine?
The IUPAC name of 2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine (CID 551011) is 2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine.
What is the SMILES notation for 2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine?
The canonical SMILES for 2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine is CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine?
The InChIKey is XVENDFRFPBJYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9-7-13(8-10(2)19-9)20(17,18)12-5-3-11(4-6-12)14(15)16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine?
2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine has a molecular weight of 300.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(4-nitrophenyl)sulfonylmorpholine is sourced from PubChem (CID 551011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).