ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate

C21H31NO7S2 — CID 39775571

IUPACethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(OC)cc2C)CC1
InChIInChI=1S/C21H31NO7S2/c1-5-29-21(23)16-6-8-22(9-7-16)17-12-30(24,25)13-20(17)31(26,27)19-11-14(2)18(28-4)10-15(19)3/h10-11,16-17,20H,5-9,12-13H2,1-4H3/t17-,20-/m0/s1
InChIKeyPWPRAXBUZYZHOB-PXNSSMCTSA-N
MW473.61 g/mol
LogP1.53
Rot. Bonds6

About ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate

ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate (PubChem CID 39775571) has the molecular formula C21H31NO7S2 and a molecular weight of 473.61 g/mol. Its IUPAC name is ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
PubChem CID39775571
Molecular FormulaC21H31NO7S2
Molecular Weight473.61 g/mol
Exact Mass473.15
IUPAC Nameethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(OC)cc2C)CC1
InChIInChI=1S/C21H31NO7S2/c1-5-29-21(23)16-6-8-22(9-7-16)17-12-30(24,25)13-20(17)31(26,27)19-11-14(2)18(28-4)10-15(19)3/h10-11,16-17,20H,5-9,12-13H2,1-4H3/t17-,20-/m0/s1
InChIKeyPWPRAXBUZYZHOB-PXNSSMCTSA-N
XLogP1.53
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 39775556
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775349
ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 74478484
ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
CID 124654746
(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775554
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 46306905
ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 35291596
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide
CID 39775691
(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006573
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367
ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 21006662
ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116381

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate (CID 39775571) is ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(OC)cc2C)CC1.
What is the InChIKey of ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The InChIKey is PWPRAXBUZYZHOB-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H31NO7S2/c1-5-29-21(23)16-6-8-22(9-7-16)17-12-30(24,25)13-20(17)31(26,27)19-11-14(2)18(28-4)10-15(19)3/h10-11,16-17,20H,5-9,12-13H2,1-4H3/t17-,20-/m0/s1.
What are the key properties of ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 1.53, 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-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 39775571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).