ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate

C19H27NO7S2 — CID 74478484

IUPACethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CS(=O)(=O)CC2S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H27NO7S2/c1-3-27-19(21)14-8-10-20(11-9-14)17-12-28(22,23)13-18(17)29(24,25)16-6-4-15(26-2)5-7-16/h4-7,14,17-18H,3,8-13H2,1-2H3
InChIKeyFOTXDBSUBKJBHR-UHFFFAOYSA-N
MW445.56 g/mol
LogP0.91
Rot. Bonds6

About ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate

ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate (PubChem CID 74478484) has the molecular formula C19H27NO7S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
PubChem CID74478484
Molecular FormulaC19H27NO7S2
Molecular Weight445.56 g/mol
Exact Mass445.12
IUPAC Nameethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CS(=O)(=O)CC2S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H27NO7S2/c1-3-27-19(21)14-8-10-20(11-9-14)17-12-28(22,23)13-18(17)29(24,25)16-6-4-15(26-2)5-7-16/h4-7,14,17-18H,3,8-13H2,1-2H3
InChIKeyFOTXDBSUBKJBHR-UHFFFAOYSA-N
XLogP0.91
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
CID 124654746
1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 124647908
ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775571
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 46306905
1-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 20897767
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948
ethyl 1-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 124640325
ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 21006662
1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 39775556
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate (CID 74478484) is ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2CS(=O)(=O)CC2S(=O)(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The InChIKey is FOTXDBSUBKJBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO7S2/c1-3-27-19(21)14-8-10-20(11-9-14)17-12-28(22,23)13-18(17)29(24,25)16-6-4-15(26-2)5-7-16/h4-7,14,17-18H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 74478484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).