4-benzylsulfonylpiperazine-1-carbaldehyde

C12H16N2O3S — CID 3750884

IUPAC4-benzylsulfonylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C12H16N2O3S/c15-11-13-6-8-14(9-7-13)18(16,17)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyWXJWBXAMLSWAHO-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.29
Rot. Bonds4

About 4-benzylsulfonylpiperazine-1-carbaldehyde

4-benzylsulfonylpiperazine-1-carbaldehyde (PubChem CID 3750884) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-benzylsulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-benzylsulfonylpiperazine-1-carbaldehyde
PubChem CID3750884
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-benzylsulfonylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C12H16N2O3S/c15-11-13-6-8-14(9-7-13)18(16,17)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyWXJWBXAMLSWAHO-UHFFFAOYSA-N
XLogP0.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.29
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

1-benzhydryl-4-benzylsulfonylpiperazine
CID 19682697
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine
CID 1151771
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
1-benzylsulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 26527715
1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane
CID 140984157
(1-benzylsulfonylpiperidin-4-yl)methanamine
CID 43605269
1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine
CID 7832228
1-benzylsulfonyl-4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazine
CID 126812465
1-benzylsulfonyl-3,5-dimethylpiperidine
CID 3113494
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
5-(4-benzylsulfonylpiperazin-1-yl)-N-hydroxypentanamide
CID 54583138

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-benzylsulfonylpiperazine-1-carbaldehyde (CID 3750884) is 4-benzylsulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-benzylsulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-benzylsulfonylpiperazine-1-carbaldehyde is O=CN1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylsulfonylpiperazine-1-carbaldehyde?
The InChIKey is WXJWBXAMLSWAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-11-13-6-8-14(9-7-13)18(16,17)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2.
What are the key properties of 4-benzylsulfonylpiperazine-1-carbaldehyde?
4-benzylsulfonylpiperazine-1-carbaldehyde has a molecular weight of 268.34 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 3750884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).