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

C20H29NO7S2 — CID 39775349

IUPACethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC)c(C)c2)CC1
InChIInChI=1S/C20H29NO7S2/c1-4-28-20(22)15-7-9-21(10-8-15)17-12-29(23,24)13-19(17)30(25,26)16-5-6-18(27-3)14(2)11-16/h5-6,11,15,17,19H,4,7-10,12-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyRATRICJTMWHHMF-HKUYNNGSSA-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-4-carboxylate

ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate (PubChem CID 39775349) 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-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
PubChem CID39775349
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-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC)c(C)c2)CC1
InChIInChI=1S/C20H29NO7S2/c1-4-28-20(22)15-7-9-21(10-8-15)17-12-29(23,24)13-19(17)30(25,26)16-5-6-18(27-3)14(2)11-16/h5-6,11,15,17,19H,4,7-10,12-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyRATRICJTMWHHMF-HKUYNNGSSA-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-4-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-3-carboxylate
CID 46306905
ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 74478484
ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775571
ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
CID 124654746
1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 39775556
(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775362
(3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide
CID 39775359
1-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 20897767
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
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006776
(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 ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate (CID 39775349) is ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC)c(C)c2)CC1.
What is the InChIKey of ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The InChIKey is RATRICJTMWHHMF-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H29NO7S2/c1-4-28-20(22)15-7-9-21(10-8-15)17-12-29(23,24)13-19(17)30(25,26)16-5-6-18(27-3)14(2)11-16/h5-6,11,15,17,19H,4,7-10,12-13H2,1-3H3/t17-,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-4-carboxylate?
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-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-4-carboxylate is sourced from PubChem (CID 39775349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).