tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate

C20H31NO8S2 — CID 71057219

IUPACtert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate
SMILESCOc1cc(C)c(S(=O)(=O)N2CCS(=O)(=O)CC2COCC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C20H31NO8S2/c1-14-9-17(27-6)10-15(2)19(14)31(25,26)21-7-8-30(23,24)13-16(21)11-28-12-18(22)29-20(3,4)5/h9-10,16H,7-8,11-13H2,1-6H3
InChIKeyOTKVJKAEPCWPRC-UHFFFAOYSA-N
MW477.60 g/mol
LogP1.46
Rot. Bonds7

About tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate

tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate (PubChem CID 71057219) has the molecular formula C20H31NO8S2 and a molecular weight of 477.60 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate
PubChem CID71057219
Molecular FormulaC20H31NO8S2
Molecular Weight477.60 g/mol
Exact Mass477.15
IUPAC Nametert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate
SMILESCOc1cc(C)c(S(=O)(=O)N2CCS(=O)(=O)CC2COCC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C20H31NO8S2/c1-14-9-17(27-6)10-15(2)19(14)31(25,26)21-7-8-30(23,24)13-16(21)11-28-12-18(22)29-20(3,4)5/h9-10,16H,7-8,11-13H2,1-6H3
InChIKeyOTKVJKAEPCWPRC-UHFFFAOYSA-N
XLogP1.46
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate with MolForge

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Related Compounds

ethyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]acetate
CID 71165982
tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 71166027
butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
CID 90986622
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
CID 160925171
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
CID 143534584
2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide
CID 71166052
tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate
CID 59820154
2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 71165980
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 71165938
1-[4-(azonan-1-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]ethanone
CID 143534348
tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate
CID 91307131
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
CID 143534351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate (CID 71057219) is tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate is COc1cc(C)c(S(=O)(=O)N2CCS(=O)(=O)CC2COCC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate?
The InChIKey is OTKVJKAEPCWPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO8S2/c1-14-9-17(27-6)10-15(2)19(14)31(25,26)21-7-8-30(23,24)13-16(21)11-28-12-18(22)29-20(3,4)5/h9-10,16H,7-8,11-13H2,1-6H3.
What are the key properties of tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate?
tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate has a molecular weight of 477.60 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate is sourced from PubChem (CID 71057219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).