3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide

C21H23FN4O3S — CID 42175610

IUPAC3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide
SMILESN#Cc1cccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H23FN4O3S/c22-19-7-1-2-8-20(19)25-10-12-26(13-11-25)30(28,29)14-4-9-24-21(27)18-6-3-5-17(15-18)16-23/h1-3,5-8,15H,4,9-14H2,(H,24,27)
InChIKeyFBWYLHYNAMUSCK-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.97
Rot. Bonds7

About 3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide

3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide (PubChem CID 42175610) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide
PubChem CID42175610
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide
SMILESN#Cc1cccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H23FN4O3S/c22-19-7-1-2-8-20(19)25-10-12-26(13-11-25)30(28,29)14-4-9-24-21(27)18-6-3-5-17(15-18)16-23/h1-3,5-8,15H,4,9-14H2,(H,24,27)
InChIKeyFBWYLHYNAMUSCK-UHFFFAOYSA-N
XLogP1.97
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]propanamide
CID 42175473
2,5-dichloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide
CID 42175526
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]-2-(4-phenylphenyl)acetamide
CID 42175567
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-nitrobenzamide
CID 16825826
4-ethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 16825823
3-methoxy-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175212
4-fluoro-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175227
3-(dimethylamino)-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175324
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
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2-phenoxyacetamide
CID 7188773
N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide?
The IUPAC name of 3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide (CID 42175610) is 3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide?
The canonical SMILES for 3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide is N#Cc1cccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of 3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide?
The InChIKey is FBWYLHYNAMUSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c22-19-7-1-2-8-20(19)25-10-12-26(13-11-25)30(28,29)14-4-9-24-21(27)18-6-3-5-17(15-18)16-23/h1-3,5-8,15H,4,9-14H2,(H,24,27).
What are the key properties of 3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide?
3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide has a molecular weight of 430.51 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]benzamide is sourced from PubChem (CID 42175610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).