N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide

C20H23FN4O5S — CID 27536947

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23FN4O5S/c1-15-2-3-16(14-19(15)25(27)28)20(26)22-8-13-31(29,30)24-11-9-23(10-12-24)18-6-4-17(21)5-7-18/h2-7,14H,8-13H2,1H3,(H,22,26)
InChIKeyJRYREQDTXJQKGS-UHFFFAOYSA-N
MW450.49 g/mol
LogP1.92
Rot. Bonds7

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide (PubChem CID 27536947) has the molecular formula C20H23FN4O5S and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide
PubChem CID27536947
Molecular FormulaC20H23FN4O5S
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23FN4O5S/c1-15-2-3-16(14-19(15)25(27)28)20(26)22-8-13-31(29,30)24-11-9-23(10-12-24)18-6-4-17(21)5-7-18/h2-7,14H,8-13H2,1H3,(H,22,26)
InChIKeyJRYREQDTXJQKGS-UHFFFAOYSA-N
XLogP1.92
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.92
H-Bond Donors ≤ 51
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

4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide
CID 41349933
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2-nitrobenzamide
CID 16825838
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropyl]-3,4-dimethylbenzamide
CID 42175355
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2,2-dimethylpropanamide
CID 18565403
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 41349917
4-fluoro-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175227
4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55854679
4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 42394048
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide
CID 16825826
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide
CID 29196462

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide (CID 27536947) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is JRYREQDTXJQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5S/c1-15-2-3-16(14-19(15)25(27)28)20(26)22-8-13-31(29,30)24-11-9-23(10-12-24)18-6-4-17(21)5-7-18/h2-7,14H,8-13H2,1H3,(H,22,26).
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 450.49 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 27536947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).