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'}

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Related Compounds

2-(furan-2-yl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine
CID 133414362
2-(4-bromophenyl)-4-(3-fluoro-2-nitrophenyl)morpholine
CID 47983349
2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide
CID 86884108
4-(3-chloro-2-nitrophenyl)-2-methylmorpholine
CID 104838773
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
4-(3-fluoro-2-nitrophenyl)-2-methylmorpholine
CID 61396882
4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid
CID 104835149
4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
CID 133414393
2-(3,4-dichlorophenyl)-4-(2,5-dimethyl-1,2,4-triazol-3-yl)morpholine
CID 135106958
(2R)-2-(3,4-dichlorophenyl)-4-(3-fluoro-4-pyridinyl)morpholine
CID 95562855

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).