4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine

C13H18N2O5S — CID 2868093

IUPAC4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine
SMILESCC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H18N2O5S/c1-10(2)12-4-3-11(15(16)17)9-13(12)21(18,19)14-5-7-20-8-6-14/h3-4,9-10H,5-8H2,1-2H3
InChIKeyRKLNTKPFYFPJFA-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.74
Rot. Bonds4

About 4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine

4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine (PubChem CID 2868093) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine
PubChem CID2868093
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine
SMILESCC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H18N2O5S/c1-10(2)12-4-3-11(15(16)17)9-13(12)21(18,19)14-5-7-20-8-6-14/h3-4,9-10H,5-8H2,1-2H3
InChIKeyRKLNTKPFYFPJFA-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
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-(5-nitro-2-propan-2-ylphenyl)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-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine?
The IUPAC name of 4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine (CID 2868093) is 4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine.
What is the SMILES notation for 4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine?
The canonical SMILES for 4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine is CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine?
The InChIKey is RKLNTKPFYFPJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10(2)12-4-3-11(15(16)17)9-13(12)21(18,19)14-5-7-20-8-6-14/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine?
4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine has a molecular weight of 314.36 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-2-propan-2-ylphenyl)sulfonylmorpholine is sourced from PubChem (CID 2868093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).