1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone

C22H35N3O5S2 — CID 143534584

IUPAC1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCSCC2COCC(=O)N2CCC(N(C)C)C2)c(C)c1
InChIInChI=1S/C22H35N3O5S2/c1-16-10-20(29-5)11-17(2)22(16)32(27,28)25-8-9-31-15-19(25)13-30-14-21(26)24-7-6-18(12-24)23(3)4/h10-11,18-19H,6-9,12-15H2,1-5H3
InChIKeyISBCEARRHXOTJP-UHFFFAOYSA-N
MW485.67 g/mol
LogP1.60
Rot. Bonds8

About 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone

1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone (PubChem CID 143534584) has the molecular formula C22H35N3O5S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
PubChem CID143534584
Molecular FormulaC22H35N3O5S2
Molecular Weight485.67 g/mol
Exact Mass485.20
IUPAC Name1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCSCC2COCC(=O)N2CCC(N(C)C)C2)c(C)c1
InChIInChI=1S/C22H35N3O5S2/c1-16-10-20(29-5)11-17(2)22(16)32(27,28)25-8-9-31-15-19(25)13-30-14-21(26)24-7-6-18(12-24)23(3)4/h10-11,18-19H,6-9,12-15H2,1-5H3
InChIKeyISBCEARRHXOTJP-UHFFFAOYSA-N
XLogP1.60
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
CID 143534351
2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 71165980
2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide
CID 71166052
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
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278
methyl 4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 68723865
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone
CID 143534574
ethyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]acetate
CID 71165982
2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 91169489
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate
CID 71057219

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone?
The IUPAC name of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone (CID 143534584) is 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone.
What is the SMILES notation for 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone?
The canonical SMILES for 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone is COc1cc(C)c(S(=O)(=O)N2CCSCC2COCC(=O)N2CCC(N(C)C)C2)c(C)c1.
What is the InChIKey of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone?
The InChIKey is ISBCEARRHXOTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5S2/c1-16-10-20(29-5)11-17(2)22(16)32(27,28)25-8-9-31-15-19(25)13-30-14-21(26)24-7-6-18(12-24)23(3)4/h10-11,18-19H,6-9,12-15H2,1-5H3.
What are the key properties of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone?
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone has a molecular weight of 485.67 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone is sourced from PubChem (CID 143534584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).