3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide

C15H22N2O4S2 — CID 20995140

IUPAC3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C15H22N2O4S2/c18-22(19)11-6-15(13-22)23(20,21)17-9-7-16(8-10-17)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyBQJYCEVHSKDPOY-UHFFFAOYSA-N
MW358.49 g/mol
LogP0.32
Rot. Bonds4

About 3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide

3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide (PubChem CID 20995140) has the molecular formula C15H22N2O4S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide
PubChem CID20995140
Molecular FormulaC15H22N2O4S2
Molecular Weight358.49 g/mol
Exact Mass358.10
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C15H22N2O4S2/c18-22(19)11-6-15(13-22)23(20,21)17-9-7-16(8-10-17)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyBQJYCEVHSKDPOY-UHFFFAOYSA-N
XLogP0.32
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
CID 75440316
(3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide
CID 38996665
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
CID 92735204
(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone
CID 55813839
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
(3R)-N-benzyl-1,1-dioxothiolane-3-sulfonamide
CID 7068858
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 165435705
1-benzyl-4-cyclopropylpiperazine
CID 69195043
3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide
CID 648922
1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
CID 43615007
2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione
CID 56522379

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide (CID 20995140) is 3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide?
The InChIKey is BQJYCEVHSKDPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S2/c18-22(19)11-6-15(13-22)23(20,21)17-9-7-16(8-10-17)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2.
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide?
3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide has a molecular weight of 358.49 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20995140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).