4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde

C15H20N2O6S — CID 16884285

IUPAC4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)CCCOc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H20N2O6S/c18-11-16-4-6-17(7-5-16)24(19,20)9-1-8-21-13-2-3-14-15(10-13)23-12-22-14/h2-3,10-11H,1,4-9,12H2
InChIKeyPWLSGPAPISZPKH-UHFFFAOYSA-N
MW356.40 g/mol
LogP0.29
Rot. Bonds7

About 4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde

4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde (PubChem CID 16884285) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde
PubChem CID16884285
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)CCCOc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H20N2O6S/c18-11-16-4-6-17(7-5-16)24(19,20)9-1-8-21-13-2-3-14-15(10-13)23-12-22-14/h2-3,10-11H,1,4-9,12H2
InChIKeyPWLSGPAPISZPKH-UHFFFAOYSA-N
XLogP0.29
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine
CID 16884222
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine
CID 16884211
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
3-(1,3-benzodioxol-5-yloxy)-N,N-bis(prop-2-enyl)propane-1-sulfonamide
CID 16884291
3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide
CID 16884230
3-(1,3-benzodioxol-5-yloxy)-N-cyclopropylpropane-1-sulfonamide
CID 16884275
3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide
CID 25280640
3-(1,3-benzodioxol-5-yloxy)-N-[(4-fluorophenyl)methyl]propane-1-sulfonamide
CID 16884247
1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
CID 17375846
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde (CID 16884285) is 4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde is O=CN1CCN(S(=O)(=O)CCCOc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde?
The InChIKey is PWLSGPAPISZPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c18-11-16-4-6-17(7-5-16)24(19,20)9-1-8-21-13-2-3-14-15(10-13)23-12-22-14/h2-3,10-11H,1,4-9,12H2.
What are the key properties of 4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde?
4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde has a molecular weight of 356.40 g/mol, XLogP of 0.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 16884285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).