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

C23H23N3O8S — CID 16650559

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
SMILESCC1CN(c2oc(-c3ccccc3[N+](=O)[O-])nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC(C)O1
InChIInChI=1S/C23H23N3O8S/c1-14-12-25(13-15(2)33-14)23-22(24-21(34-23)17-5-3-4-6-18(17)26(27)28)35(29,30)16-7-8-19-20(11-16)32-10-9-31-19/h3-8,11,14-15H,9-10,12-13H2,1-2H3
InChIKeySLKRAUMDPVADMM-UHFFFAOYSA-N
MW501.52 g/mol
LogP3.47
Rot. Bonds5

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

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine (PubChem CID 16650559) has the molecular formula C23H23N3O8S and a molecular weight of 501.52 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
PubChem CID16650559
Molecular FormulaC23H23N3O8S
Molecular Weight501.52 g/mol
Exact Mass501.12
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
SMILESCC1CN(c2oc(-c3ccccc3[N+](=O)[O-])nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC(C)O1
InChIInChI=1S/C23H23N3O8S/c1-14-12-25(13-15(2)33-14)23-22(24-21(34-23)17-5-3-4-6-18(17)26(27)28)35(29,30)16-7-8-19-20(11-16)32-10-9-31-19/h3-8,11,14-15H,9-10,12-13H2,1-2H3
InChIKeySLKRAUMDPVADMM-UHFFFAOYSA-N
XLogP3.47
TPSA134.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.47
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]-2,6-dimethylmorpholine?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine (CID 16650559) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine is CC1CN(c2oc(-c3ccccc3[N+](=O)[O-])nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC(C)O1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine?
The InChIKey is SLKRAUMDPVADMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O8S/c1-14-12-25(13-15(2)33-14)23-22(24-21(34-23)17-5-3-4-6-18(17)26(27)28)35(29,30)16-7-8-19-20(11-16)32-10-9-31-19/h3-8,11,14-15H,9-10,12-13H2,1-2H3.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine has a molecular weight of 501.52 g/mol, XLogP of 3.47, 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]-2,6-dimethylmorpholine is sourced from PubChem (CID 16650559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).