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

C19H21NO5S — CID 46514637

IUPACmethyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCCC2c2cccc(OC)c2)c1
InChIInChI=1S/C19H21NO5S/c1-24-16-8-3-6-14(12-16)18-10-5-11-20(18)26(22,23)17-9-4-7-15(13-17)19(21)25-2/h3-4,6-9,12-13,18H,5,10-11H2,1-2H3
InChIKeyVFTGDQZFJIAFHT-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.01
Rot. Bonds5

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

methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 46514637) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID46514637
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namemethyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCCC2c2cccc(OC)c2)c1
InChIInChI=1S/C19H21NO5S/c1-24-16-8-3-6-14(12-16)18-10-5-11-20(18)26(22,23)17-9-4-7-15(13-17)19(21)25-2/h3-4,6-9,12-13,18H,5,10-11H2,1-2H3
InChIKeyVFTGDQZFJIAFHT-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 51320524
methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 55515450
dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55508527
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
4-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 94579683
N-[4-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 51531011
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 26545109
4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 60960045
methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate
CID 56906374
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925
2-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonylpyrrolidine
CID 51320512
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate (CID 46514637) is methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCCC2c2cccc(OC)c2)c1.
What is the InChIKey of methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is VFTGDQZFJIAFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-24-16-8-3-6-14(12-16)18-10-5-11-20(18)26(22,23)17-9-4-7-15(13-17)19(21)25-2/h3-4,6-9,12-13,18H,5,10-11H2,1-2H3.
What are the key properties of methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 46514637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).