methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate

C21H25NO5S — CID 166623860

IUPACmethyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CC2CCN(S(=O)(=O)c3ccc(C)cc3)C2)c1
InChIInChI=1S/C21H25NO5S/c1-15-4-7-19(8-5-15)28(24,25)22-11-10-16(14-22)12-18-13-17(21(23)27-3)6-9-20(18)26-2/h4-9,13,16H,10-12,14H2,1-3H3
InChIKeyWVFALMKGIAHAPK-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.04
Rot. Bonds6

About methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate

methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate (PubChem CID 166623860) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate
PubChem CID166623860
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Namemethyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CC2CCN(S(=O)(=O)c3ccc(C)cc3)C2)c1
InChIInChI=1S/C21H25NO5S/c1-15-4-7-19(8-5-15)28(24,25)22-11-10-16(14-22)12-18-13-17(21(23)27-3)6-9-20(18)26-2/h4-9,13,16H,10-12,14H2,1-3H3
InChIKeyWVFALMKGIAHAPK-UHFFFAOYSA-N
XLogP3.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
CID 8742968
methyl 3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxybenzoate;hydrochloride
CID 171712146
2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64616409
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 122373730
3,4,5-trimethoxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 26073704
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168030
dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 55341691
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate (CID 166623860) is methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate is COC(=O)c1ccc(OC)c(CC2CCN(S(=O)(=O)c3ccc(C)cc3)C2)c1.
What is the InChIKey of methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate?
The InChIKey is WVFALMKGIAHAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15-4-7-19(8-5-15)28(24,25)22-11-10-16(14-22)12-18-13-17(21(23)27-3)6-9-20(18)26-2/h4-9,13,16H,10-12,14H2,1-3H3.
What are the key properties of methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate?
methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate has a molecular weight of 403.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 166623860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).