[(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate

C21H26N2O4S — CID 95243356

IUPAC[(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](CN1CCN(c2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N2O4S/c1-17(24)27-21(18-8-10-20(11-9-18)28(2,25)26)16-22-12-14-23(15-13-22)19-6-4-3-5-7-19/h3-11,21H,12-16H2,1-2H3/t21-/m0/s1
InChIKeyQMZVFXXDLKYBLZ-NRFANRHFSA-N
MW402.52 g/mol
LogP2.52
Rot. Bonds6

About [(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate

[(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate (PubChem CID 95243356) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate
PubChem CID95243356
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](CN1CCN(c2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N2O4S/c1-17(24)27-21(18-8-10-20(11-9-18)28(2,25)26)16-22-12-14-23(15-13-22)19-6-4-3-5-7-19/h3-11,21H,12-16H2,1-2H3/t21-/m0/s1
InChIKeyQMZVFXXDLKYBLZ-NRFANRHFSA-N
XLogP2.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Piperazineethanol, alpha-(4-(methylsulfonyl)phenyl)-4-phenyl-, (Z)-2-butenedioate (1:1)
CID 6446295
1-Piperazineethanol, 4-(4-methylphenyl)-alpha-(4-(methylsulfonyl)phenyl)-, (Z)-2-butenedioate (1:1)
CID 6446296
1-Piperazineethanol, alpha-(p-(methylsulfonyl)phenyl)-4-phenyl-, benzoate (ester), maleate
CID 24842165
1-Piperazineethanol, alpha-(4-(methylsulfonyl)phenyl)-4-phenyl-, propanoate (ester), (Z)-2-butenedioate, hydrate (2:2:3)
CID 24842167
4-ethoxy-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 21700834
Benzyl 2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbutanoate
CID 70010255
[Amino-[4-[1-(3-methylsulfonylphenyl)piperidin-3-yl]sulfonylphenyl]methyl] 2,2,2-trifluoroacetate
CID 166794078
1-(4-Methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 3044040
2-[4-(4-Methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
CID 3044042
[1-(4-Methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] propanoate
CID 13507260
1-[4-(Methylsulfonyl)phenyl]-2-(4-phenyl-1-piperazinyl)ethyl benzoate
CID 13507261
[2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514661

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate?
The IUPAC name of [(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate (CID 95243356) is [(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate.
What is the SMILES notation for [(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate?
The canonical SMILES for [(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate is CC(=O)O[C@@H](CN1CCN(c2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate?
The InChIKey is QMZVFXXDLKYBLZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-17(24)27-21(18-8-10-20(11-9-18)28(2,25)26)16-22-12-14-23(15-13-22)19-6-4-3-5-7-19/h3-11,21H,12-16H2,1-2H3/t21-/m0/s1.
What are the key properties of [(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate?
[(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate has a molecular weight of 402.52 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate is sourced from PubChem (CID 95243356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).