1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine

C16H23NO5S — CID 16884211

IUPAC1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)CCCOc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H23NO5S/c1-13-4-2-7-17(11-13)23(18,19)9-3-8-20-14-5-6-15-16(10-14)22-12-21-15/h5-6,10,13H,2-4,7-9,11-12H2,1H3
InChIKeyHVGFWYQGOVAKNI-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.25
Rot. Bonds6

About 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine

1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine (PubChem CID 16884211) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine
PubChem CID16884211
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)CCCOc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H23NO5S/c1-13-4-2-7-17(11-13)23(18,19)9-3-8-20-14-5-6-15-16(10-14)22-12-21-15/h5-6,10,13H,2-4,7-9,11-12H2,1H3
InChIKeyHVGFWYQGOVAKNI-UHFFFAOYSA-N
XLogP2.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde
CID 16884285
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine
CID 16884222
3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide
CID 16884230
3-(1,3-benzodioxol-5-yloxy)-N-cyclopropylpropane-1-sulfonamide
CID 16884275
1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 6503568
3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide
CID 25280640
3-(1,3-benzodioxol-5-yloxy)-N,N-bis(prop-2-enyl)propane-1-sulfonamide
CID 16884291
(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine
CID 52771462
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]cyclopentan-1-one
CID 79565192
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylpiperidine-1-sulfonamide
CID 56798893
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine (CID 16884211) is 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine is CC1CCCN(S(=O)(=O)CCCOc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine?
The InChIKey is HVGFWYQGOVAKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-13-4-2-7-17(11-13)23(18,19)9-3-8-20-14-5-6-15-16(10-14)22-12-21-15/h5-6,10,13H,2-4,7-9,11-12H2,1H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine?
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine has a molecular weight of 341.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine is sourced from PubChem (CID 16884211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).