4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine

C13H18N2O5S — CID 2849323

IUPAC4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine
SMILESCc1cc(C)c(S(=O)(=O)N2CCOCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-9-8-10(2)13(11(3)12(9)15(16)17)21(18,19)14-4-6-20-7-5-14/h8H,4-7H2,1-3H3
InChIKeyUYGPDIAZTIGYNC-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.54
Rot. Bonds3

About 4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine

4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine (PubChem CID 2849323) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine
PubChem CID2849323
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine
SMILESCc1cc(C)c(S(=O)(=O)N2CCOCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-9-8-10(2)13(11(3)12(9)15(16)17)21(18,19)14-4-6-20-7-5-14/h8H,4-7H2,1-3H3
InChIKeyUYGPDIAZTIGYNC-UHFFFAOYSA-N
XLogP1.54
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.54
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'}

Analyze 4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine?
The IUPAC name of 4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine (CID 2849323) is 4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine.
What is the SMILES notation for 4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine?
The canonical SMILES for 4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine is Cc1cc(C)c(S(=O)(=O)N2CCOCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine?
The InChIKey is UYGPDIAZTIGYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-8-10(2)13(11(3)12(9)15(16)17)21(18,19)14-4-6-20-7-5-14/h8H,4-7H2,1-3H3.
What are the key properties of 4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine?
4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine has a molecular weight of 314.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethyl-3-nitrophenyl)sulfonylmorpholine is sourced from PubChem (CID 2849323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).