[2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

C23H27NO6S — CID 46517279

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C23H27NO6S/c1-15-12-16(2)22(17(3)13-15)31(27,28)24-11-5-6-20(24)23(26)30-14-21(25)18-7-9-19(29-4)10-8-18/h7-10,12-13,20H,5-6,11,14H2,1-4H3
InChIKeyGGYMTUHYUGNOOK-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.20
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 46517279) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID46517279
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C23H27NO6S/c1-15-12-16(2)22(17(3)13-15)31(27,28)24-11-5-6-20(24)23(26)30-14-21(25)18-7-9-19(29-4)10-8-18/h7-10,12-13,20H,5-6,11,14H2,1-4H3
InChIKeyGGYMTUHYUGNOOK-UHFFFAOYSA-N
XLogP3.20
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 42938923
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55529364
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55529291
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55530193
N-[3-(4-methoxyphenyl)propyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55920395
N-(2,5-dimethoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46516965
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517289
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305978
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517317
(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
CID 95078922

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 46517279) is [2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is COc1ccc(C(=O)COC(=O)C2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is GGYMTUHYUGNOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-15-12-16(2)22(17(3)13-15)31(27,28)24-11-5-6-20(24)23(26)30-14-21(25)18-7-9-19(29-4)10-8-18/h7-10,12-13,20H,5-6,11,14H2,1-4H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46517279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).