4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine

C16H24N4O5S — CID 558538

IUPAC4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C16H24N4O5S/c1-2-17-5-7-18(8-6-17)15-4-3-14(20(21)22)13-16(15)26(23,24)19-9-11-25-12-10-19/h3-4,13H,2,5-12H2,1H3
InChIKeyXJGUEAALTQQGLT-UHFFFAOYSA-N
MW384.46 g/mol
LogP0.76
Rot. Bonds5

About 4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine

4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine (PubChem CID 558538) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
PubChem CID558538
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Name4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C16H24N4O5S/c1-2-17-5-7-18(8-6-17)15-4-3-14(20(21)22)13-16(15)26(23,24)19-9-11-25-12-10-19/h3-4,13H,2,5-12H2,1H3
InChIKeyXJGUEAALTQQGLT-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine (CID 558538) is 4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine is CCN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1.
What is the InChIKey of 4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine?
The InChIKey is XJGUEAALTQQGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-2-17-5-7-18(8-6-17)15-4-3-14(20(21)22)13-16(15)26(23,24)19-9-11-25-12-10-19/h3-4,13H,2,5-12H2,1H3.
What are the key properties of 4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine?
4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine has a molecular weight of 384.46 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 558538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).