1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine

C16H21N5O4S — CID 167827838

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine
SMILESCn1nncc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C16H21N5O4S/c1-19-16(11-17-18-19)26(22,23)21-6-4-20(5-7-21)12-13-2-3-14-15(10-13)25-9-8-24-14/h2-3,10-11H,4-9,12H2,1H3
InChIKeyXPPJOSZZWSUHBI-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.09
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine (PubChem CID 167827838) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine
PubChem CID167827838
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine
SMILESCn1nncc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C16H21N5O4S/c1-19-16(11-17-18-19)26(22,23)21-6-4-20(5-7-21)12-13-2-3-14-15(10-13)25-9-8-24-14/h2-3,10-11H,4-9,12H2,1H3
InChIKeyXPPJOSZZWSUHBI-UHFFFAOYSA-N
XLogP0.09
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 78795718
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
CID 46633503
1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 60523569
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 20938529
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 25410614
1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
CID 17375846
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 1263753
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
CID 6499747
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 1088784

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine (CID 167827838) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine is Cn1nncc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine?
The InChIKey is XPPJOSZZWSUHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-19-16(11-17-18-19)26(22,23)21-6-4-20(5-7-21)12-13-2-3-14-15(10-13)25-9-8-24-14/h2-3,10-11H,4-9,12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine has a molecular weight of 379.44 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyltriazol-4-yl)sulfonylpiperazine is sourced from PubChem (CID 167827838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).