(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide

C16H22N2O6S2 — CID 92735204

IUPAC(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C16H22N2O6S2/c19-25(20)8-3-14(11-25)26(21,22)18-6-4-17(5-7-18)10-13-1-2-15-16(9-13)24-12-23-15/h1-2,9,14H,3-8,10-12H2/t14-/m1/s1
InChIKeyOZFKWHRWYZJUCM-CQSZACIVSA-N
MW402.49 g/mol
LogP0.05
Rot. Bonds4

About (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide

(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide (PubChem CID 92735204) has the molecular formula C16H22N2O6S2 and a molecular weight of 402.49 g/mol. Its IUPAC name is (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
PubChem CID92735204
Molecular FormulaC16H22N2O6S2
Molecular Weight402.49 g/mol
Exact Mass402.09
IUPAC Name(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C16H22N2O6S2/c19-25(20)8-3-14(11-25)26(21,22)18-6-4-17(5-7-18)10-13-1-2-15-16(9-13)24-12-23-15/h1-2,9,14H,3-8,10-12H2/t14-/m1/s1
InChIKeyOZFKWHRWYZJUCM-CQSZACIVSA-N
XLogP0.05
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30633266
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 30624862
1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
CID 17375846
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 30623286
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
(3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
CID 20897840
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 25410614

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide (CID 92735204) is (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide is O=S1(=O)CC[C@@H](S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide?
The InChIKey is OZFKWHRWYZJUCM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O6S2/c19-25(20)8-3-14(11-25)26(21,22)18-6-4-17(5-7-18)10-13-1-2-15-16(9-13)24-12-23-15/h1-2,9,14H,3-8,10-12H2/t14-/m1/s1.
What are the key properties of (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide?
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide has a molecular weight of 402.49 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 92735204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).