methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate

C20H23NO4S — CID 45277535

IUPACmethyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-15-5-11-19(12-6-15)26(23,24)21-13-3-4-18(21)14-16-7-9-17(10-8-16)20(22)25-2/h5-12,18H,3-4,13-14H2,1-2H3
InChIKeyGYCFDJJCHCQXOA-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.18
Rot. Bonds5

About methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate

methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate (PubChem CID 45277535) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate
PubChem CID45277535
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namemethyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-15-5-11-19(12-6-15)26(23,24)21-13-3-4-18(21)14-16-7-9-17(10-8-16)20(22)25-2/h5-12,18H,3-4,13-14H2,1-2H3
InChIKeyGYCFDJJCHCQXOA-UHFFFAOYSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
methyl 4-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)benzoate
CID 4916052
Ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
CID 23605217
4-(Azepane-1-sulfonyl)-benzoic acid methyl ester
CID 648590
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
4-{[Cyclohexyl(ethyl)amino]sulfonyl}benzoic acid
CID 891394
(4-Methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2715851
2-Phenylethyl 4-(dimethylsulfamoyl)benzoate
CID 2115182
methyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 802617
Methyl 3-(pyrrolidin-1-ylsulfonyl)benzoate
CID 1216839
Ethyl 3-(pyrrolidin-1-ylsulfonyl)benzoate
CID 1217147

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate (CID 45277535) is methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate is COC(=O)c1ccc(CC2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate?
The InChIKey is GYCFDJJCHCQXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15-5-11-19(12-6-15)26(23,24)21-13-3-4-18(21)14-16-7-9-17(10-8-16)20(22)25-2/h5-12,18H,3-4,13-14H2,1-2H3.
What are the key properties of methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate?
methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate has a molecular weight of 373.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzoate is sourced from PubChem (CID 45277535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).