methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate

C20H23NO6S — CID 55515450

IUPACmethyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCCC2c2ccc(OC)cc2OC)c1
InChIInChI=1S/C20H23NO6S/c1-25-15-9-10-17(19(13-15)26-2)18-8-5-11-21(18)28(23,24)16-7-4-6-14(12-16)20(22)27-3/h4,6-7,9-10,12-13,18H,5,8,11H2,1-3H3
InChIKeyDGRBWATUEOTRAJ-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.02
Rot. Bonds6

About methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate

methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 55515450) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID55515450
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Namemethyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCCC2c2ccc(OC)cc2OC)c1
InChIInChI=1S/C20H23NO6S/c1-25-15-9-10-17(19(13-15)26-2)18-8-5-11-21(18)28(23,24)16-7-4-6-14(12-16)20(22)27-3/h4,6-7,9-10,12-13,18H,5,8,11H2,1-3H3
InChIKeyDGRBWATUEOTRAJ-UHFFFAOYSA-N
XLogP3.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 46514637
(2R)-2-(2,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 26531225
methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 51320524
N-cyclopropyl-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 46637078
3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 86886098
2-(2,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 46823397
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 26545109
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 41219131
3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 27034304
3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 46510365
1-(5-chlorothiophen-2-yl)sulfonyl-2-(2,4-dimethoxyphenyl)pyrrolidine
CID 24511085
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2215363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate (CID 55515450) is methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCCC2c2ccc(OC)cc2OC)c1.
What is the InChIKey of methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is DGRBWATUEOTRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-25-15-9-10-17(19(13-15)26-2)18-8-5-11-21(18)28(23,24)16-7-4-6-14(12-16)20(22)27-3/h4,6-7,9-10,12-13,18H,5,8,11H2,1-3H3.
What are the key properties of methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 405.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55515450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).