1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine

C17H21N3O4S — CID 71781189

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C17H21N3O4S/c21-25(22,15-2-3-16-17(12-15)24-11-10-23-16)20-8-4-14(5-9-20)13-19-7-1-6-18-19/h1-3,6-7,12,14H,4-5,8-11,13H2
InChIKeyJOQWJQQRDQBGIE-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.76
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine (PubChem CID 71781189) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine
PubChem CID71781189
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C17H21N3O4S/c21-25(22,15-2-3-16-17(12-15)24-11-10-23-16)20-8-4-14(5-9-20)13-19-7-1-6-18-19/h1-3,6-7,12,14H,4-5,8-11,13H2
InChIKeyJOQWJQQRDQBGIE-UHFFFAOYSA-N
XLogP1.76
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.76
H-Bond Donors ≤ 50
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
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
4-(pyrazol-1-ylmethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 71781207
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-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 71781202
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
CID 126941138
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929368
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
3-(2-bromoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 114801835
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 115744951

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine (CID 71781189) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine?
The InChIKey is JOQWJQQRDQBGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c21-25(22,15-2-3-16-17(12-15)24-11-10-23-16)20-8-4-14(5-9-20)13-19-7-1-6-18-19/h1-3,6-7,12,14H,4-5,8-11,13H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine has a molecular weight of 363.44 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 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-(pyrazol-1-ylmethyl)piperidine is sourced from PubChem (CID 71781189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).