4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine

C16H24N4O5S — CID 2916492

IUPAC4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
SMILESCCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C16H24N4O5S/c1-2-26(23,24)19-7-5-17(6-8-19)14-3-4-15(20(21)22)16(13-14)18-9-11-25-12-10-18/h3-4,13H,2,5-12H2,1H3
InChIKeyAXBWNEUGRWWIOX-UHFFFAOYSA-N
MW384.46 g/mol
LogP0.90
Rot. Bonds5

About 4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine

4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine (PubChem CID 2916492) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
PubChem CID2916492
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Name4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
SMILESCCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C16H24N4O5S/c1-2-26(23,24)19-7-5-17(6-8-19)14-3-4-15(20(21)22)16(13-14)18-9-11-25-12-10-18/h3-4,13H,2,5-12H2,1H3
InChIKeyAXBWNEUGRWWIOX-UHFFFAOYSA-N
XLogP0.90
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine?
The IUPAC name of 4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine (CID 2916492) is 4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine.
What is the SMILES notation for 4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine?
The canonical SMILES for 4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine is CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1.
What is the InChIKey of 4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine?
The InChIKey is AXBWNEUGRWWIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-2-26(23,24)19-7-5-17(6-8-19)14-3-4-15(20(21)22)16(13-14)18-9-11-25-12-10-18/h3-4,13H,2,5-12H2,1H3.
What are the key properties of 4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine?
4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine has a molecular weight of 384.46 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine is sourced from PubChem (CID 2916492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).