2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde

C20H22N2O6S — CID 9009658

IUPAC2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C=O)CC2)cc1
InChIInChI=1S/C20H22N2O6S/c1-27-17-6-8-18(9-7-17)29(25,26)22-12-10-21(11-13-22)20(24)15-28-19-5-3-2-4-16(19)14-23/h2-9,14H,10-13,15H2,1H3
InChIKeyBZZUOZQLBZPNQP-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.42
Rot. Bonds7

About 2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde

2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 9009658) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
PubChem CID9009658
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C=O)CC2)cc1
InChIInChI=1S/C20H22N2O6S/c1-27-17-6-8-18(9-7-17)29(25,26)22-12-10-21(11-13-22)20(24)15-28-19-5-3-2-4-16(19)14-23/h2-9,14H,10-13,15H2,1H3
InChIKeyBZZUOZQLBZPNQP-UHFFFAOYSA-N
XLogP1.42
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde
CID 24569559
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 24569352
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072046
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 71904302
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
CID 26216088
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9011525

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde (CID 9009658) is 2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde is COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C=O)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is BZZUOZQLBZPNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-27-17-6-8-18(9-7-17)29(25,26)22-12-10-21(11-13-22)20(24)15-28-19-5-3-2-4-16(19)14-23/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde?
2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 418.47 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 9009658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).