[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone

C21H26N2O3S — CID 51278901

IUPAC[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone
SMILESCCOc1ccc(CN2CCN(C(=O)c3ccc(S(C)=O)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-3-26-19-8-4-17(5-9-19)16-22-12-14-23(15-13-22)21(24)18-6-10-20(11-7-18)27(2)25/h4-11H,3,12-16H2,1-2H3
InChIKeyWGZUYRCWUVBUKL-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.78
Rot. Bonds6

About [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone (PubChem CID 51278901) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone
PubChem CID51278901
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone
SMILESCCOc1ccc(CN2CCN(C(=O)c3ccc(S(C)=O)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-3-26-19-8-4-17(5-9-19)16-22-12-14-23(15-13-22)21(24)18-6-10-20(11-7-18)27(2)25/h4-11H,3,12-16H2,1-2H3
InChIKeyWGZUYRCWUVBUKL-UHFFFAOYSA-N
XLogP2.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 163326478
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 34563464
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 17349258
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
[4-(4-bromopyrazol-1-yl)phenyl]-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46438437
(3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 34563260
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80661218
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 78829498

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone?
The IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone (CID 51278901) is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone.
What is the SMILES notation for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone?
The canonical SMILES for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone is CCOc1ccc(CN2CCN(C(=O)c3ccc(S(C)=O)cc3)CC2)cc1.
What is the InChIKey of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone?
The InChIKey is WGZUYRCWUVBUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-26-19-8-4-17(5-9-19)16-22-12-14-23(15-13-22)21(24)18-6-10-20(11-7-18)27(2)25/h4-11H,3,12-16H2,1-2H3.
What are the key properties of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone?
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone has a molecular weight of 386.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone is sourced from PubChem (CID 51278901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).