1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine

C13H18N2O4S — CID 110363942

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C13H18N2O4S/c1-20(16,17)15-6-4-14(5-7-15)11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10H,4-9H2,1H3
InChIKeyDYJODBNUOQSNGA-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.54
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine (PubChem CID 110363942) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
PubChem CID110363942
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C13H18N2O4S/c1-20(16,17)15-6-4-14(5-7-15)11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10H,4-9H2,1H3
InChIKeyDYJODBNUOQSNGA-UHFFFAOYSA-N
XLogP0.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine
CID 110363964
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 110363952
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17375172
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
CID 110363934
1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 113079658
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875
3-(4-methylsulfonylpiperazin-1-yl)phenol
CID 640050
1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine
CID 113079667
3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate
CID 2051756
4-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2866183
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone
CID 104612778

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine (CID 110363942) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine?
The InChIKey is DYJODBNUOQSNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20(16,17)15-6-4-14(5-7-15)11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10H,4-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine has a molecular weight of 298.36 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine is sourced from PubChem (CID 110363942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).