1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride

C18H28ClN3O4S — CID 119929368

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C18H27N3O4S.ClH/c22-26(23,16-1-2-17-18(13-16)25-12-11-24-17)21-9-7-20(8-10-21)14-15-3-5-19-6-4-15;/h1-2,13,15,19H,3-12,14H2;1H
InChIKeyNZVHQUAYSFPUGO-UHFFFAOYSA-N
MW417.96 g/mol
LogP1.19
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride (PubChem CID 119929368) has the molecular formula C18H28ClN3O4S and a molecular weight of 417.96 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
PubChem CID119929368
Molecular FormulaC18H28ClN3O4S
Molecular Weight417.96 g/mol
Exact Mass417.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C18H27N3O4S.ClH/c22-26(23,16-1-2-17-18(13-16)25-12-11-24-17)21-9-7-20(8-10-21)14-15-3-5-19-6-4-15;/h1-2,13,15,19H,3-12,14H2;1H
InChIKeyNZVHQUAYSFPUGO-UHFFFAOYSA-N
XLogP1.19
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane
CID 50848210
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
1-(3,4-dichlorophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929370
1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 119929378
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine
CID 71781189
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-4-ethylpiperazine;hydrochloride
CID 175654577
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665392

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride (CID 119929368) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride is Cl.O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(CC2CCNCC2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The InChIKey is NZVHQUAYSFPUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S.ClH/c22-26(23,16-1-2-17-18(13-16)25-12-11-24-17)21-9-7-20(8-10-21)14-15-3-5-19-6-4-15;/h1-2,13,15,19H,3-12,14H2;1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride has a molecular weight of 417.96 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride is sourced from PubChem (CID 119929368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).