[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

C20H26N2O5S — CID 9065789

IUPAC[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C[C@H]3C=CCC3)CC2)cc1
InChIInChI=1S/C20H26N2O5S/c1-16-6-8-18(9-7-16)28(25,26)22-12-10-21(11-13-22)19(23)15-27-20(24)14-17-4-2-3-5-17/h2,4,6-9,17H,3,5,10-15H2,1H3/t17-/m0/s1
InChIKeyHYXPYGNWJMYOSG-KRWDZBQOSA-N
MW406.50 g/mol
LogP1.73
Rot. Bonds6

About [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065789) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID9065789
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C[C@H]3C=CCC3)CC2)cc1
InChIInChI=1S/C20H26N2O5S/c1-16-6-8-18(9-7-16)28(25,26)22-12-10-21(11-13-22)19(23)15-27-20(24)14-17-4-2-3-5-17/h2,4,6-9,17H,3,5,10-15H2,1H3/t17-/m0/s1
InChIKeyHYXPYGNWJMYOSG-KRWDZBQOSA-N
XLogP1.73
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9327042
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9426519
1-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 9155292
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 9163663
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326898
[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 8999675
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 9183526
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 9224142

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 9065789) is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C[C@H]3C=CCC3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is HYXPYGNWJMYOSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-16-6-8-18(9-7-16)28(25,26)22-12-10-21(11-13-22)19(23)15-27-20(24)14-17-4-2-3-5-17/h2,4,6-9,17H,3,5,10-15H2,1H3/t17-/m0/s1.
What are the key properties of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 406.50 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).