1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone

C17H20ClFN2O3S — CID 51201213

IUPAC1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone
SMILESO=C(CC1C=CCC1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H20ClFN2O3S/c18-15-12-14(5-6-16(15)19)25(23,24)21-9-7-20(8-10-21)17(22)11-13-3-1-2-4-13/h1,3,5-6,12-13H,2,4,7-11H2
InChIKeyIHAHJGCDEPPPHV-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.67
Rot. Bonds4

About 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone (PubChem CID 51201213) has the molecular formula C17H20ClFN2O3S and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone
PubChem CID51201213
Molecular FormulaC17H20ClFN2O3S
Molecular Weight386.88 g/mol
Exact Mass386.09
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone
SMILESO=C(CC1C=CCC1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H20ClFN2O3S/c18-15-12-14(5-6-16(15)19)25(23,24)21-9-7-20(8-10-21)17(22)11-13-3-1-2-4-13/h1,3,5-6,12-13H,2,4,7-11H2
InChIKeyIHAHJGCDEPPPHV-UHFFFAOYSA-N
XLogP2.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 9224142
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326898
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9327042
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9368511
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 9183526
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9426519
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 9163663
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326660
1-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 9155292
2-cyclopent-2-en-1-yl-1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]ethanone
CID 122133256
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
2-(4-bromophenyl)sulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16564463

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone (CID 51201213) is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone is O=C(CC1C=CCC1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone?
The InChIKey is IHAHJGCDEPPPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O3S/c18-15-12-14(5-6-16(15)19)25(23,24)21-9-7-20(8-10-21)17(22)11-13-3-1-2-4-13/h1,3,5-6,12-13H,2,4,7-11H2.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone?
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone has a molecular weight of 386.88 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone is sourced from PubChem (CID 51201213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).