4-butylsulfonylpiperazine-1-carbaldehyde

C9H18N2O3S — CID 110755404

IUPAC4-butylsulfonylpiperazine-1-carbaldehyde
SMILESCCCCS(=O)(=O)N1CCN(C=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-2-3-8-15(13,14)11-6-4-10(9-12)5-7-11/h9H,2-8H2,1H3
InChIKeyQAUBGVYTFZKRHM-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.11
Rot. Bonds5

About 4-butylsulfonylpiperazine-1-carbaldehyde

4-butylsulfonylpiperazine-1-carbaldehyde (PubChem CID 110755404) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-butylsulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-butylsulfonylpiperazine-1-carbaldehyde
PubChem CID110755404
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name4-butylsulfonylpiperazine-1-carbaldehyde
SMILESCCCCS(=O)(=O)N1CCN(C=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-2-3-8-15(13,14)11-6-4-10(9-12)5-7-11/h9H,2-8H2,1H3
InChIKeyQAUBGVYTFZKRHM-UHFFFAOYSA-N
XLogP-0.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-propylsulfonylpiperazine-1-carbaldehyde
CID 60643312
1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799667
1-tert-butyl-4-butylsulfonylpiperazine
CID 113074851
1-butylsulfonylpiperazine
CID 16769079
1-methyl-4-octadecylsulfonylpiperazine
CID 68601760
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
CID 110817146
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
2-(4-butylsulfonylpiperazin-1-yl)-2-methylpropan-1-ol
CID 75400468
1-butylsulfonyl-4-(2-methylphenyl)sulfonylpiperazine
CID 110819064
N-[(1-butylsulfonylpiperidin-4-yl)methyl]ethanamine
CID 63878962
2-(4-formylpiperazin-1-yl)sulfonylacetonitrile
CID 130652130
1-adamantyl-(4-butylsulfonylpiperazin-1-yl)methanone
CID 110365678

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-butylsulfonylpiperazine-1-carbaldehyde (CID 110755404) is 4-butylsulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-butylsulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-butylsulfonylpiperazine-1-carbaldehyde is CCCCS(=O)(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-butylsulfonylpiperazine-1-carbaldehyde?
The InChIKey is QAUBGVYTFZKRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-2-3-8-15(13,14)11-6-4-10(9-12)5-7-11/h9H,2-8H2,1H3.
What are the key properties of 4-butylsulfonylpiperazine-1-carbaldehyde?
4-butylsulfonylpiperazine-1-carbaldehyde has a molecular weight of 234.32 g/mol, XLogP of -0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 110755404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).