[1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate

C21H27NO6S — CID 19804102

IUPAC[1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate
SMILESCOc1ccc(OCCN2CCCC2COS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H27NO6S/c1-25-20-11-10-18(15-21(20)26-2)27-14-13-22-12-6-7-17(22)16-28-29(23,24)19-8-4-3-5-9-19/h3-5,8-11,15,17H,6-7,12-14,16H2,1-2H3
InChIKeyYZUKSGNQZWEPFK-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.95
Rot. Bonds10

About [1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate

[1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate (PubChem CID 19804102) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is [1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate.

Molecular Properties

Compound Name[1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate
PubChem CID19804102
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name[1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate
SMILESCOc1ccc(OCCN2CCCC2COS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H27NO6S/c1-25-20-11-10-18(15-21(20)26-2)27-14-13-22-12-6-7-17(22)16-28-29(23,24)19-8-4-3-5-9-19/h3-5,8-11,15,17H,6-7,12-14,16H2,1-2H3
InChIKeyYZUKSGNQZWEPFK-UHFFFAOYSA-N
XLogP2.95
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate
CID 19803901
(2R)-2-[(3,4-dimethoxyphenoxy)methyl]-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 177378706
(2S)-2-(methoxymethyl)-1-(3-phenoxypropyl)pyrrolidine
CID 141200367
4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 46666885
(2R)-2-(methoxymethyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 91831409
N-methyl-1-[1-(2-phenoxyethyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 119928558
[(2S)-1-[[2-methoxy-5-(2-pyrazol-1-ylethoxy)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 172672247
[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate
CID 96539957
2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]aniline
CID 60973851
(E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine
CID 22909594
3-[1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl]propan-1-ol
CID 62467287
2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate
CID 102373998

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate?
The IUPAC name of [1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate (CID 19804102) is [1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate.
What is the SMILES notation for [1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate?
The canonical SMILES for [1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate is COc1ccc(OCCN2CCCC2COS(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of [1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate?
The InChIKey is YZUKSGNQZWEPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-25-20-11-10-18(15-21(20)26-2)27-14-13-22-12-6-7-17(22)16-28-29(23,24)19-8-4-3-5-9-19/h3-5,8-11,15,17H,6-7,12-14,16H2,1-2H3.
What are the key properties of [1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate?
[1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate has a molecular weight of 421.52 g/mol, XLogP of 2.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate is sourced from PubChem (CID 19804102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).