1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone

C17H24N2O6S2 — CID 124647908

IUPAC1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C17H24N2O6S2/c1-13(20)18-7-9-19(10-8-18)16-11-26(21,22)12-17(16)27(23,24)15-5-3-14(25-2)4-6-15/h3-6,16-17H,7-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyUIYDNJNUDHJKSE-IAGOWNOFSA-N
MW416.52 g/mol
LogP-0.20
Rot. Bonds4

About 1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone

1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone (PubChem CID 124647908) has the molecular formula C17H24N2O6S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
PubChem CID124647908
Molecular FormulaC17H24N2O6S2
Molecular Weight416.52 g/mol
Exact Mass416.11
IUPAC Name1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C17H24N2O6S2/c1-13(20)18-7-9-19(10-8-18)16-11-26(21,22)12-17(16)27(23,24)15-5-3-14(25-2)4-6-15/h3-6,16-17H,7-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyUIYDNJNUDHJKSE-IAGOWNOFSA-N
XLogP-0.20
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 74478484
4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde
CID 39775180
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948
3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 56692775
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 6552146
4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 4798798
(3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
CID 20897733
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006776
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 125382234
(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
CID 124655721
(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 39774724
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
CID 21006172

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone (CID 124647908) is 1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone is COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The InChIKey is UIYDNJNUDHJKSE-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H24N2O6S2/c1-13(20)18-7-9-19(10-8-18)16-11-26(21,22)12-17(16)27(23,24)15-5-3-14(25-2)4-6-15/h3-6,16-17H,7-12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone has a molecular weight of 416.52 g/mol, XLogP of -0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 124647908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).