dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate

C21H23NO7S — CID 55508527

IUPACdimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCC2c2cccc(OC)c2)c1
InChIInChI=1S/C21H23NO7S/c1-27-16-7-4-6-14(12-16)18-8-5-11-22(18)30(25,26)19-13-15(20(23)28-2)9-10-17(19)21(24)29-3/h4,6-7,9-10,12-13,18H,5,8,11H2,1-3H3
InChIKeyOYBGGEZQAPYFNX-UHFFFAOYSA-N
MW433.48 g/mol
LogP2.79
Rot. Bonds6

About dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate

dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate (PubChem CID 55508527) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
PubChem CID55508527
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Namedimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCC2c2cccc(OC)c2)c1
InChIInChI=1S/C21H23NO7S/c1-27-16-7-4-6-14(12-16)18-8-5-11-22(18)30(25,26)19-13-15(20(23)28-2)9-10-17(19)21(24)29-3/h4,6-7,9-10,12-13,18H,5,8,11H2,1-3H3
InChIKeyOYBGGEZQAPYFNX-UHFFFAOYSA-N
XLogP2.79
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 51320524
methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 46514637
4-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 94579683
2-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonylpyrrolidine
CID 51320512
N-[4-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 51531011
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 60960045
methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate
CID 56906374
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153
dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 97245733
methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 55515450

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate (CID 55508527) is dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCC2c2cccc(OC)c2)c1.
What is the InChIKey of dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The InChIKey is OYBGGEZQAPYFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-27-16-7-4-6-14(12-16)18-8-5-11-22(18)30(25,26)19-13-15(20(23)28-2)9-10-17(19)21(24)29-3/h4,6-7,9-10,12-13,18H,5,8,11H2,1-3H3.
What are the key properties of dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate has a molecular weight of 433.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 55508527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).