1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine

C18H20FN3O5S — CID 36922135

IUPAC1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(CCOc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C18H20FN3O5S/c19-15-2-1-3-17(14-15)27-13-12-20-8-10-21(11-9-20)28(25,26)18-6-4-16(5-7-18)22(23)24/h1-7,14H,8-13H2
InChIKeyMTLRWVPJIPJDQL-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.12
Rot. Bonds7

About 1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine

1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 36922135) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID36922135
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC Name1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(CCOc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C18H20FN3O5S/c19-15-2-1-3-17(14-15)27-13-12-20-8-10-21(11-9-20)28(25,26)18-6-4-16(5-7-18)22(23)24/h1-7,14H,8-13H2
InChIKeyMTLRWVPJIPJDQL-UHFFFAOYSA-N
XLogP2.12
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[2-(3-chlorophenoxy)ethyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 18082849
1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine
CID 71271373
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine
CID 36952602
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 55832746
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
CID 1107115

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine (CID 36922135) is 1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(CCOc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is MTLRWVPJIPJDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c19-15-2-1-3-17(14-15)27-13-12-20-8-10-21(11-9-20)28(25,26)18-6-4-16(5-7-18)22(23)24/h1-7,14H,8-13H2.
What are the key properties of 1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine?
1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 409.44 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 36922135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).