2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine

C17H16Cl2N2O5S — CID 133432590

IUPAC2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine
SMILESCS(=O)(=O)c1cccc(N2CCOC(c3ccc(Cl)c(Cl)c3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H16Cl2N2O5S/c1-27(24,25)16-4-2-3-14(17(16)21(22)23)20-7-8-26-15(10-20)11-5-6-12(18)13(19)9-11/h2-6,9,15H,7-8,10H2,1H3
InChIKeyLODXMCTXHLWPPA-UHFFFAOYSA-N
MW431.30 g/mol
LogP3.88
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine

2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine (PubChem CID 133432590) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine
PubChem CID133432590
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine
SMILESCS(=O)(=O)c1cccc(N2CCOC(c3ccc(Cl)c(Cl)c3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H16Cl2N2O5S/c1-27(24,25)16-4-2-3-14(17(16)21(22)23)20-7-8-26-15(10-20)11-5-6-12(18)13(19)9-11/h2-6,9,15H,7-8,10H2,1H3
InChIKeyLODXMCTXHLWPPA-UHFFFAOYSA-N
XLogP3.88
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine 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 2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine (CID 133432590) is 2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine is CS(=O)(=O)c1cccc(N2CCOC(c3ccc(Cl)c(Cl)c3)C2)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine?
The InChIKey is LODXMCTXHLWPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c1-27(24,25)16-4-2-3-14(17(16)21(22)23)20-7-8-26-15(10-20)11-5-6-12(18)13(19)9-11/h2-6,9,15H,7-8,10H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine?
2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine has a molecular weight of 431.30 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine is sourced from PubChem (CID 133432590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).