[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate

C22H26N2O5S — CID 75459737

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H26N2O5S/c1-3-30(27)20-7-5-4-6-19(20)22(26)29-16-21(25)24-14-12-23(13-15-24)17-8-10-18(28-2)11-9-17/h4-11H,3,12-16H2,1-2H3
InChIKeyWKLFGJFAOYVCKB-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.33
Rot. Bonds7

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate (PubChem CID 75459737) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate
PubChem CID75459737
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H26N2O5S/c1-3-30(27)20-7-5-4-6-19(20)22(26)29-16-21(25)24-14-12-23(13-15-24)17-8-10-18(28-2)11-9-17/h4-11H,3,12-16H2,1-2H3
InChIKeyWKLFGJFAOYVCKB-UHFFFAOYSA-N
XLogP2.33
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 7261551
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924450
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7260771
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 7378693
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916267
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 23744577
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7405503
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9045580
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376508
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841528

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate (CID 75459737) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate?
The InChIKey is WKLFGJFAOYVCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-3-30(27)20-7-5-4-6-19(20)22(26)29-16-21(25)24-14-12-23(13-15-24)17-8-10-18(28-2)11-9-17/h4-11H,3,12-16H2,1-2H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate has a molecular weight of 430.53 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate is sourced from PubChem (CID 75459737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).