4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine

C21H19N3O8S — CID 16650558

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine
SMILESO=[N+]([O-])c1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(N2CCOCC2)o1
InChIInChI=1S/C21H19N3O8S/c25-24(26)16-4-2-1-3-15(16)19-22-20(21(32-19)23-7-9-29-10-8-23)33(27,28)14-5-6-17-18(13-14)31-12-11-30-17/h1-6,13H,7-12H2
InChIKeyFGEMUEFIYWFAJX-UHFFFAOYSA-N
MW473.46 g/mol
LogP2.69
Rot. Bonds5

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine (PubChem CID 16650558) has the molecular formula C21H19N3O8S and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine
PubChem CID16650558
Molecular FormulaC21H19N3O8S
Molecular Weight473.46 g/mol
Exact Mass473.09
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine
SMILESO=[N+]([O-])c1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(N2CCOCC2)o1
InChIInChI=1S/C21H19N3O8S/c25-24(26)16-4-2-1-3-15(16)19-22-20(21(32-19)23-7-9-29-10-8-23)33(27,28)14-5-6-17-18(13-14)31-12-11-30-17/h1-6,13H,7-12H2
InChIKeyFGEMUEFIYWFAJX-UHFFFAOYSA-N
XLogP2.69
TPSA134.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine (CID 16650558) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine is O=[N+]([O-])c1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(N2CCOCC2)o1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine?
The InChIKey is FGEMUEFIYWFAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O8S/c25-24(26)16-4-2-1-3-15(16)19-22-20(21(32-19)23-7-9-29-10-8-23)33(27,28)14-5-6-17-18(13-14)31-12-11-30-17/h1-6,13H,7-12H2.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine has a molecular weight of 473.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine is sourced from PubChem (CID 16650558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).