(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

C14H20N2O5S2 — CID 97016337

IUPAC(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C14H20N2O5S2/c17-14-11-22(18,19)10-13(14)15-6-8-16(9-7-15)23(20,21)12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2/t13-,14-/m1/s1
InChIKeyXFEBTWNCJQIYCR-ZIAGYGMSSA-N
MW360.46 g/mol
LogP-0.85
Rot. Bonds3

About (3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 97016337) has the molecular formula C14H20N2O5S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID97016337
Molecular FormulaC14H20N2O5S2
Molecular Weight360.46 g/mol
Exact Mass360.08
IUPAC Name(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C14H20N2O5S2/c17-14-11-22(18,19)10-13(14)15-6-8-16(9-7-15)23(20,21)12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2/t13-,14-/m1/s1
InChIKeyXFEBTWNCJQIYCR-ZIAGYGMSSA-N
XLogP-0.85
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol
CID 6357828
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 75443816
[4-(benzenesulfonyl)piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 9087043
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 9087044
(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
CID 51889324
(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol
CID 98754195
1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
CID 126477281
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 20897766
N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide
CID 97331514
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
1-(benzenesulfonyl)-4-morpholin-4-ylpyrrolidin-3-ol
CID 67536684

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (CID 97016337) is (3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1.
What is the InChIKey of (3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is XFEBTWNCJQIYCR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20N2O5S2/c17-14-11-22(18,19)10-13(14)15-6-8-16(9-7-15)23(20,21)12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 360.46 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 97016337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).