(3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol

C18H27NO6S2 — CID 51596205

IUPAC(3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(CCC2CCN(S(=O)(=O)[C@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1
InChIInChI=1S/C18H27NO6S2/c1-25-16-6-4-14(5-7-16)2-3-15-8-10-19(11-9-15)27(23,24)18-13-26(21,22)12-17(18)20/h4-7,15,17-18,20H,2-3,8-13H2,1H3/t17-,18+/m1/s1
InChIKeyUEIXSULWCNKSIN-MSOLQXFVSA-N
MW417.55 g/mol
LogP0.83
Rot. Bonds6

About (3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol

(3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol (PubChem CID 51596205) has the molecular formula C18H27NO6S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol
PubChem CID51596205
Molecular FormulaC18H27NO6S2
Molecular Weight417.55 g/mol
Exact Mass417.13
IUPAC Name(3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(CCC2CCN(S(=O)(=O)[C@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1
InChIInChI=1S/C18H27NO6S2/c1-25-16-6-4-14(5-7-16)2-3-15-8-10-19(11-9-15)27(23,24)18-13-26(21,22)12-17(18)20/h4-7,15,17-18,20H,2-3,8-13H2,1H3/t17-,18+/m1/s1
InChIKeyUEIXSULWCNKSIN-MSOLQXFVSA-N
XLogP0.83
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

4-[2-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine
CID 134017737
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperidine
CID 55476665
(3S)-3-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine
CID 150264737
4-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 134813124
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 146129180
2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-N,N-dimethylethanamine
CID 75416418
2-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]phenoxy]acetamide
CID 17409629
2-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 17486362
N-ethyl-4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]benzenesulfonamide
CID 46808163
[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanesulfonamide
CID 171910981
1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 133128233

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol (CID 51596205) is (3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol is COc1ccc(CCC2CCN(S(=O)(=O)[C@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1.
What is the InChIKey of (3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol?
The InChIKey is UEIXSULWCNKSIN-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H27NO6S2/c1-25-16-6-4-14(5-7-16)2-3-15-8-10-19(11-9-15)27(23,24)18-13-26(21,22)12-17(18)20/h4-7,15,17-18,20H,2-3,8-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol has a molecular weight of 417.55 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]sulfonyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 51596205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).