1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

C19H20F3N3O5S — CID 55832746

IUPAC1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1OCCN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H20F3N3O5S/c20-19(21,22)15-5-7-16(8-6-15)31(28,29)24-11-9-23(10-12-24)13-14-30-18-4-2-1-3-17(18)25(26)27/h1-8H,9-14H2
InChIKeyLUTZZVOJZSUPFT-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.00
Rot. Bonds7

About 1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 55832746) has the molecular formula C19H20F3N3O5S and a molecular weight of 459.45 g/mol. Its IUPAC name is 1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID55832746
Molecular FormulaC19H20F3N3O5S
Molecular Weight459.45 g/mol
Exact Mass459.11
IUPAC Name1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1OCCN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H20F3N3O5S/c20-19(21,22)15-5-7-16(8-6-15)31(28,29)24-11-9-23(10-12-24)13-14-30-18-4-2-1-3-17(18)25(26)27/h1-8H,9-14H2
InChIKeyLUTZZVOJZSUPFT-UHFFFAOYSA-N
XLogP3.00
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.00
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

2-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55831268
1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746545
1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 75447209
1-(4-ethylphenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 110410208
1-nitro-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 18551352
4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55987931
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine
CID 71271373
1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 127041155
1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 36922135
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazine
CID 110638277
1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
CID 46102551

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 55832746) is 1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is O=[N+]([O-])c1ccccc1OCCN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is LUTZZVOJZSUPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5S/c20-19(21,22)15-5-7-16(8-6-15)31(28,29)24-11-9-23(10-12-24)13-14-30-18-4-2-1-3-17(18)25(26)27/h1-8H,9-14H2.
What are the key properties of 1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 459.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 55832746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).