[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

C20H26N2O5S — CID 8999675

IUPAC[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESC[C@H](OC(=O)C[C@@H]1C=CCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H26N2O5S/c1-16(27-19(23)15-17-7-5-6-8-17)20(24)21-11-13-22(14-12-21)28(25,26)18-9-3-2-4-10-18/h2-5,7,9-10,16-17H,6,8,11-15H2,1H3/t16-,17+/m0/s1
InChIKeySKMANJSDOJLBQL-DLBZAZTESA-N
MW406.50 g/mol
LogP1.81
Rot. Bonds6

About [(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (PubChem CID 8999675) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is [(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
PubChem CID8999675
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESC[C@H](OC(=O)C[C@@H]1C=CCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H26N2O5S/c1-16(27-19(23)15-17-7-5-6-8-17)20(24)21-11-13-22(14-12-21)28(25,26)18-9-3-2-4-10-18/h2-5,7,9-10,16-17H,6,8,11-15H2,1H3/t16-,17+/m0/s1
InChIKeySKMANJSDOJLBQL-DLBZAZTESA-N
XLogP1.81
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 ≤ 51.81
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-[(1S)-cyclopent-2-en-1-yl]-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9426519
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065789
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-cyclopent-2-en-1-ylacetamide
CID 47086847
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9368511
1-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 9155292
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 9163663
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
CID 9274787
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384736
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
1-[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone
CID 25474366
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43875713

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (CID 8999675) is [(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is C[C@H](OC(=O)C[C@@H]1C=CCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The InChIKey is SKMANJSDOJLBQL-DLBZAZTESA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-16(27-19(23)15-17-7-5-6-8-17)20(24)21-11-13-22(14-12-21)28(25,26)18-9-3-2-4-10-18/h2-5,7,9-10,16-17H,6,8,11-15H2,1H3/t16-,17+/m0/s1.
What are the key properties of [(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate has a molecular weight of 406.50 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 8999675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).