[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone

C20H28N2O6S3 — CID 55814155

IUPAC[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCC1CCCO1)N1CCN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H28N2O6S3/c23-20(18-5-1-2-6-19(18)29-14-16-4-3-12-28-16)21-8-10-22(11-9-21)31(26,27)17-7-13-30(24,25)15-17/h1-2,5-6,16-17H,3-4,7-15H2
InChIKeyTXXNMHYXQJBGMF-UHFFFAOYSA-N
MW488.65 g/mol
LogP1.23
Rot. Bonds6

About [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone

[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone (PubChem CID 55814155) has the molecular formula C20H28N2O6S3 and a molecular weight of 488.65 g/mol. Its IUPAC name is [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
PubChem CID55814155
Molecular FormulaC20H28N2O6S3
Molecular Weight488.65 g/mol
Exact Mass488.11
IUPAC Name[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCC1CCCO1)N1CCN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H28N2O6S3/c23-20(18-5-1-2-6-19(18)29-14-16-4-3-12-28-16)21-8-10-22(11-9-21)31(26,27)17-7-13-30(24,25)15-17/h1-2,5-6,16-17H,3-4,7-15H2
InChIKeyTXXNMHYXQJBGMF-UHFFFAOYSA-N
XLogP1.23
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone with MolForge

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Related Compounds

2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperazine-1-carbonyl]phenyl]sulfanyl-N,N-dimethylacetamide
CID 51960582
(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone
CID 55813839
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 46523810
1-[2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoyl]-N-phenylpiperidine-4-carboxamide
CID 32913637
(3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone
CID 55956771
4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720990
(4-methoxyphenyl)-[1-[2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoyl]piperidin-4-yl]methanone
CID 33183550
(2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
CID 51960585
7-[[4-[2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51462086
(4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
CID 41079004
2-[[(2S)-oxolan-2-yl]methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 40986092
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
CID 41075096

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone (CID 55814155) is [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone is O=C(c1ccccc1SCC1CCCO1)N1CCN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is TXXNMHYXQJBGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S3/c23-20(18-5-1-2-6-19(18)29-14-16-4-3-12-28-16)21-8-10-22(11-9-21)31(26,27)17-7-13-30(24,25)15-17/h1-2,5-6,16-17H,3-4,7-15H2.
What are the key properties of [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone?
[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 488.65 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 55814155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).