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

C19H21NO5S — CID 51320524

IUPACmethyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCC2c2cccc(OC)c2)cc1
InChIInChI=1S/C19H21NO5S/c1-24-16-6-3-5-15(13-16)18-7-4-12-20(18)26(22,23)17-10-8-14(9-11-17)19(21)25-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3
InChIKeyGSKVJVSVVYTLFB-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.01
Rot. Bonds5

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

methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 51320524) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID51320524
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namemethyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCC2c2cccc(OC)c2)cc1
InChIInChI=1S/C19H21NO5S/c1-24-16-6-3-5-15(13-16)18-7-4-12-20(18)26(22,23)17-10-8-14(9-11-17)19(21)25-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3
InChIKeyGSKVJVSVVYTLFB-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 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 46514637
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 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55508527
methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate
CID 42943935
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 60960045
methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 55515450
2-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonylpyrrolidine
CID 51320512
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 26545109
5-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 95718316

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate (CID 51320524) is methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCCC2c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is GSKVJVSVVYTLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-24-16-6-3-5-15(13-16)18-7-4-12-20(18)26(22,23)17-10-8-14(9-11-17)19(21)25-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3.
What are the key properties of methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 4-[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 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 51320524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).