4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde

C18H26N4O4S — CID 109064308

IUPAC4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
SMILESCCN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)CC1
InChIInChI=1S/C18H26N4O4S/c1-2-19-8-12-22(13-9-19)27(25,26)17-5-3-4-16(14-17)18(24)21-10-6-20(15-23)7-11-21/h3-5,14-15H,2,6-13H2,1H3
InChIKeyBTZIQVGGVFRASP-UHFFFAOYSA-N
MW394.50 g/mol
LogP-0.07
Rot. Bonds5

About 4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde

4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde (PubChem CID 109064308) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
PubChem CID109064308
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
SMILESCCN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)CC1
InChIInChI=1S/C18H26N4O4S/c1-2-19-8-12-22(13-9-19)27(25,26)17-5-3-4-16(14-17)18(24)21-10-6-20(15-23)7-11-21/h3-5,14-15H,2,6-13H2,1H3
InChIKeyBTZIQVGGVFRASP-UHFFFAOYSA-N
XLogP-0.07
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 110408530
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117
4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 109063450
4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 39447843
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973
N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
CID 109064399
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9496000
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
3-(4-ethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109062420
3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
CID 109062779
4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 24584449

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde (CID 109064308) is 4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde is CCN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)CC1.
What is the InChIKey of 4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
The InChIKey is BTZIQVGGVFRASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-2-19-8-12-22(13-9-19)27(25,26)17-5-3-4-16(14-17)18(24)21-10-6-20(15-23)7-11-21/h3-5,14-15H,2,6-13H2,1H3.
What are the key properties of 4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde has a molecular weight of 394.50 g/mol, XLogP of -0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109064308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).