4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde

C13H16N2O4S — CID 110764797

IUPAC4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C13H16N2O4S/c1-20(18,19)12-4-2-11(3-5-12)13(17)15-8-6-14(10-16)7-9-15/h2-5,10H,6-9H2,1H3
InChIKeyNGWCWZQKVYKWOB-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.00
Rot. Bonds3

About 4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde

4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde (PubChem CID 110764797) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
PubChem CID110764797
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C13H16N2O4S/c1-20(18,19)12-4-2-11(3-5-12)13(17)15-8-6-14(10-16)7-9-15/h2-5,10H,6-9H2,1H3
InChIKeyNGWCWZQKVYKWOB-UHFFFAOYSA-N
XLogP0.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
4-(4-fluorobenzoyl)piperazine-1-carbaldehyde
CID 2876745
4-(4-iodobenzoyl)piperazine-1-carbaldehyde
CID 875264
4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 3228866
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 43393803
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
4-(4-phenylbenzoyl)piperazine-1-carbaldehyde
CID 950270
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
N-[4-(4-formylpiperazine-1-carbonyl)phenyl]-N-methylethanesulfonamide
CID 21367512
2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
CID 62646440

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde (CID 110764797) is 4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde is CS(=O)(=O)c1ccc(C(=O)N2CCN(C=O)CC2)cc1.
What is the InChIKey of 4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde?
The InChIKey is NGWCWZQKVYKWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-20(18,19)12-4-2-11(3-5-12)13(17)15-8-6-14(10-16)7-9-15/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde?
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde has a molecular weight of 296.35 g/mol, XLogP of 0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 110764797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).