3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride

C16H24Cl2N2O5S — CID 119992772

IUPAC3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)CC1
InChIInChI=1S/C16H23ClN2O5S.ClH/c17-13-10-14-15(24-9-8-23-14)11-16(13)25(20,21)19-5-2-12(3-6-19)22-7-1-4-18;/h10-12H,1-9,18H2;1H
InChIKeyAMJSENSFVWDISF-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.05
Rot. Bonds6

About 3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride

3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride (PubChem CID 119992772) has the molecular formula C16H24Cl2N2O5S and a molecular weight of 427.35 g/mol. Its IUPAC name is 3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
PubChem CID119992772
Molecular FormulaC16H24Cl2N2O5S
Molecular Weight427.35 g/mol
Exact Mass426.08
IUPAC Name3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)CC1
InChIInChI=1S/C16H23ClN2O5S.ClH/c17-13-10-14-15(24-9-8-23-14)11-16(13)25(20,21)19-5-2-12(3-6-19)22-7-1-4-18;/h10-12H,1-9,18H2;1H
InChIKeyAMJSENSFVWDISF-UHFFFAOYSA-N
XLogP2.05
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878
methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride
CID 119992696
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992532
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427
1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 119977842
3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine
CID 119992787
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 79736720

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride (CID 119992772) is 3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride is Cl.NCCCOC1CCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)CC1.
What is the InChIKey of 3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride?
The InChIKey is AMJSENSFVWDISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O5S.ClH/c17-13-10-14-15(24-9-8-23-14)11-16(13)25(20,21)19-5-2-12(3-6-19)22-7-1-4-18;/h10-12H,1-9,18H2;1H.
What are the key properties of 3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride?
3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride has a molecular weight of 427.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 119992772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).