1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine

C20H23ClN2O5S — CID 16884222

IUPAC1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine
SMILESO=S(=O)(CCCOc1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H23ClN2O5S/c21-17-4-1-2-5-18(17)22-8-10-23(11-9-22)29(24,25)13-3-12-26-16-6-7-19-20(14-16)28-15-27-19/h1-2,4-7,14H,3,8-13,15H2
InChIKeyUYAQWCBEXHKRCG-UHFFFAOYSA-N
MW438.93 g/mol
LogP2.99
Rot. Bonds7

About 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine

1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine (PubChem CID 16884222) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine
PubChem CID16884222
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine
SMILESO=S(=O)(CCCOc1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H23ClN2O5S/c21-17-4-1-2-5-18(17)22-8-10-23(11-9-22)29(24,25)13-3-12-26-16-6-7-19-20(14-16)28-15-27-19/h1-2,4-7,14H,3,8-13,15H2
InChIKeyUYAQWCBEXHKRCG-UHFFFAOYSA-N
XLogP2.99
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
1-(2-chlorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine
CID 56764843
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 113076649
1-(2,3-dichlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfonyl]piperazine
CID 16884391
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine
CID 16884211
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
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,N-bis(prop-2-enyl)propane-1-sulfonamide
CID 16884291
3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate
CID 19794366

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine (CID 16884222) is 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine is O=S(=O)(CCCOc1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine?
The InChIKey is UYAQWCBEXHKRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c21-17-4-1-2-5-18(17)22-8-10-23(11-9-22)29(24,25)13-3-12-26-16-6-7-19-20(14-16)28-15-27-19/h1-2,4-7,14H,3,8-13,15H2.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine?
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine has a molecular weight of 438.93 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine is sourced from PubChem (CID 16884222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).