4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine

C16H16N2O5S — CID 771607

IUPAC4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C16H16N2O5S/c19-18(20)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24(21,22)17-9-11-23-12-10-17/h1-8H,9-12H2
InChIKeyOKCBBLGORBRMID-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.28
Rot. Bonds4

About 4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine

4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine (PubChem CID 771607) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine
PubChem CID771607
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C16H16N2O5S/c19-18(20)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24(21,22)17-9-11-23-12-10-17/h1-8H,9-12H2
InChIKeyOKCBBLGORBRMID-UHFFFAOYSA-N
XLogP2.28
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.28
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 4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine (CID 771607) is 4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine is O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine?
The InChIKey is OKCBBLGORBRMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c19-18(20)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24(21,22)17-9-11-23-12-10-17/h1-8H,9-12H2.
What are the key properties of 4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine?
4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine has a molecular weight of 348.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenyl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 771607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).