1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine

C17H19N3O4S — CID 113074190

IUPAC1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H19N3O4S/c21-25(22,15-3-4-16-17(10-15)24-13-23-16)20-8-6-19(7-9-20)12-14-2-1-5-18-11-14/h1-5,10-11H,6-9,12-13H2
InChIKeyKUKAOJSDFCMVCZ-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.32
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine

1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine (PubChem CID 113074190) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine
PubChem CID113074190
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H19N3O4S/c21-25(22,15-3-4-16-17(10-15)24-13-23-16)20-8-6-19(7-9-20)12-14-2-1-5-18-11-14/h1-5,10-11H,6-9,12-13H2
InChIKeyKUKAOJSDFCMVCZ-UHFFFAOYSA-N
XLogP1.32
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
4-[2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]ethyl]morpholine
CID 113073744
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole
CID 22583473
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1442166
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 78795718
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 24584557
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
1-(1,3-benzodioxol-5-ylsulfonyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 113098287
1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine (CID 113074190) is 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine is O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine?
The InChIKey is KUKAOJSDFCMVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-25(22,15-3-4-16-17(10-15)24-13-23-16)20-8-6-19(7-9-20)12-14-2-1-5-18-11-14/h1-5,10-11H,6-9,12-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine?
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine has a molecular weight of 361.42 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine is sourced from PubChem (CID 113074190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).