ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate

C20H29NO7S2 — CID 46306905

IUPACethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC)c(C)c2)C1
InChIInChI=1S/C20H29NO7S2/c1-4-28-20(22)15-6-5-9-21(11-15)17-12-29(23,24)13-19(17)30(25,26)16-7-8-18(27-3)14(2)10-16/h7-8,10,15,17,19H,4-6,9,11-13H2,1-3H3/t15?,17-,19-/m0/s1
InChIKeyGUJWIUHCGHWNEM-UCSNYFEVSA-N
MW459.59 g/mol
LogP1.22
Rot. Bonds6

About ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate

ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate (PubChem CID 46306905) has the molecular formula C20H29NO7S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
PubChem CID46306905
Molecular FormulaC20H29NO7S2
Molecular Weight459.59 g/mol
Exact Mass459.14
IUPAC Nameethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC)c(C)c2)C1
InChIInChI=1S/C20H29NO7S2/c1-4-28-20(22)15-6-5-9-21(11-15)17-12-29(23,24)13-19(17)30(25,26)16-7-8-18(27-3)14(2)10-16/h7-8,10,15,17,19H,4-6,9,11-13H2,1-3H3/t15?,17-,19-/m0/s1
InChIKeyGUJWIUHCGHWNEM-UCSNYFEVSA-N
XLogP1.22
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775349
ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 21006662
ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775571
(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775362
1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 39775556
ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
CID 124654746
methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 39775353
(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775364
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948
(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800
ethyl 1-[2-(2,5-dimethoxy-4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 110769736
ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 41302627

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate (CID 46306905) is ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC)c(C)c2)C1.
What is the InChIKey of ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate?
The InChIKey is GUJWIUHCGHWNEM-UCSNYFEVSA-N. The full InChI is InChI=1S/C20H29NO7S2/c1-4-28-20(22)15-6-5-9-21(11-15)17-12-29(23,24)13-19(17)30(25,26)16-7-8-18(27-3)14(2)10-16/h7-8,10,15,17,19H,4-6,9,11-13H2,1-3H3/t15?,17-,19-/m0/s1.
What are the key properties of ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate?
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 46306905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).