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

C20H23FN4O5S — CID 4811229

IUPAC4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccccc3F)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H23FN4O5S/c21-17-3-1-2-4-18(17)22-7-9-23(10-8-22)19-6-5-16(25(26)27)15-20(19)31(28,29)24-11-13-30-14-12-24/h1-6,15H,7-14H2
InChIKeyOQTZETZGDICRIZ-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.08
Rot. Bonds5

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

4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine (PubChem CID 4811229) has the molecular formula C20H23FN4O5S and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine
PubChem CID4811229
Molecular FormulaC20H23FN4O5S
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC Name4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccccc3F)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H23FN4O5S/c21-17-3-1-2-4-18(17)22-7-9-23(10-8-22)19-6-5-16(25(26)27)15-20(19)31(28,29)24-11-13-30-14-12-24/h1-6,15H,7-14H2
InChIKeyOQTZETZGDICRIZ-UHFFFAOYSA-N
XLogP2.08
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.08
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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Related Compounds

4-[2-(4-Ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
CID 558538
4-{[2-(4-Methyl-1-piperazinyl)-5-nitrophenyl]sulfonyl}morpholine
CID 2920401
N-(4-Morpholin-4-yl-phenyl)-2-nitrobenzenesulfonamide
CID 1118418
N-[2-(4-morpholinyl)ethyl]-2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]aniline
CID 2919661
2-Morpholin-4-yl-5-nitrobenzenesulfonamide
CID 44586078
1-(4-Fluorophenyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 1068491
4-({4-[(3-Nitrophenyl)sulfonyl]piperazin-1-yl}sulfonyl)morpholine
CID 5301615
4-[2-(4-Benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
CID 2906262
N-(4-morpholin-4-ylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4238855
1-(Benzenesulfonyl)-4-(2-fluoro-4-nitrophenyl)piperazine
CID 545038
1-Morpholin-4-yl-2-(morpholin-4-ylsulfonyl)-4-nitrobenzene
CID 3897576
1-(2-Fluorophenyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 1321097

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine (CID 4811229) is 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine is O=[N+]([O-])c1ccc(N2CCN(c3ccccc3F)CC2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine?
The InChIKey is OQTZETZGDICRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5S/c21-17-3-1-2-4-18(17)22-7-9-23(10-8-22)19-6-5-16(25(26)27)15-20(19)31(28,29)24-11-13-30-14-12-24/h1-6,15H,7-14H2.
What are the key properties of 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine?
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine has a molecular weight of 450.49 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 4811229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).