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

C19H21FN4O5S — CID 16825826

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21FN4O5S/c20-17-3-1-2-4-18(17)22-10-12-23(13-11-22)30(28,29)14-9-21-19(25)15-5-7-16(8-6-15)24(26)27/h1-8H,9-14H2,(H,21,25)
InChIKeyHBHHHOUBVFAEPG-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.62
Rot. Bonds7

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

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide (PubChem CID 16825826) has the molecular formula C19H21FN4O5S and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide
PubChem CID16825826
Molecular FormulaC19H21FN4O5S
Molecular Weight436.47 g/mol
Exact Mass436.12
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21FN4O5S/c20-17-3-1-2-4-18(17)22-10-12-23(13-11-22)30(28,29)14-9-21-19(25)15-5-7-16(8-6-15)24(26)27/h1-8H,9-14H2,(H,21,25)
InChIKeyHBHHHOUBVFAEPG-UHFFFAOYSA-N
XLogP1.62
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.62
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-ethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 16825823
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]cyclopropanecarboxamide
CID 7188764
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2-propylpentanamide
CID 41349364
2-cyclopentyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 18565382
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2-phenoxyacetamide
CID 7188773
3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide
CID 42175610
4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 32737680
N-[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylethyl]-5-nitrofuran-2-carboxamide
CID 41349840
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]propanamide
CID 42175473
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 41349917
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2-nitrobenzamide
CID 16825838

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide (CID 16825826) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide is O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide?
The InChIKey is HBHHHOUBVFAEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5S/c20-17-3-1-2-4-18(17)22-10-12-23(13-11-22)30(28,29)14-9-21-19(25)15-5-7-16(8-6-15)24(26)27/h1-8H,9-14H2,(H,21,25).
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide has a molecular weight of 436.47 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide is sourced from PubChem (CID 16825826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).