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

C17H24N4O4S — CID 110408530

IUPAC4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)CC1
InChIInChI=1S/C17H24N4O4S/c1-18-5-11-21(12-6-18)26(24,25)16-4-2-3-15(13-16)17(23)20-9-7-19(14-22)8-10-20/h2-4,13-14H,5-12H2,1H3
InChIKeyRBZQLEIDQJBIKE-UHFFFAOYSA-N
MW380.47 g/mol
LogP-0.46
Rot. Bonds4

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

4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde (PubChem CID 110408530) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
PubChem CID110408530
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)CC1
InChIInChI=1S/C17H24N4O4S/c1-18-5-11-21(12-6-18)26(24,25)16-4-2-3-15(13-16)17(23)20-9-7-19(14-22)8-10-20/h2-4,13-14H,5-12H2,1H3
InChIKeyRBZQLEIDQJBIKE-UHFFFAOYSA-N
XLogP-0.46
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 5-0.46
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-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117
4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 109064308
4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 109063450
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 78773750
4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 39447843
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9496000
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
(2-methylmorpholin-4-yl)-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 110354731
N-methyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 51160647
1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde (CID 110408530) is 4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde is CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)CC1.
What is the InChIKey of 4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
The InChIKey is RBZQLEIDQJBIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-18-5-11-21(12-6-18)26(24,25)16-4-2-3-15(13-16)17(23)20-9-7-19(14-22)8-10-20/h2-4,13-14H,5-12H2,1H3.
What are the key properties of 4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde has a molecular weight of 380.47 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110408530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).