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

C19H21NO5S — CID 47091704

IUPACmethyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C19H21NO5S/c1-24-16-9-7-14(8-10-16)15-11-12-20(13-15)26(22,23)18-6-4-3-5-17(18)19(21)25-2/h3-10,15H,11-13H2,1-2H3
InChIKeyJXJIKJRQPDTXMX-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.66
Rot. Bonds5

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

methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 47091704) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID47091704
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namemethyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C19H21NO5S/c1-24-16-9-7-14(8-10-16)15-11-12-20(13-15)26(22,23)18-6-4-3-5-17(18)19(21)25-2/h3-10,15H,11-13H2,1-2H3
InChIKeyJXJIKJRQPDTXMX-UHFFFAOYSA-N
XLogP2.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084274
3-(4-methoxyphenyl)-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpyrrolidine
CID 121084286
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484
methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate
CID 53130831
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
2-(3-pyridin-4-ylpyrrolidin-1-yl)sulfonylphenol
CID 155953521
3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine
CID 75932086

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate (CID 47091704) is methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is JXJIKJRQPDTXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-24-16-9-7-14(8-10-16)15-11-12-20(13-15)26(22,23)18-6-4-3-5-17(18)19(21)25-2/h3-10,15H,11-13H2,1-2H3.
What are the key properties of methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 47091704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).