1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine

C20H21Cl2NO4S — CID 46802382

IUPAC1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
SMILESO=S(=O)(CCN1CCCC1c1ccc2c(c1)OCCO2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H21Cl2NO4S/c21-15-4-5-16(22)20(13-15)28(24,25)11-8-23-7-1-2-17(23)14-3-6-18-19(12-14)27-10-9-26-18/h3-6,12-13,17H,1-2,7-11H2
InChIKeyVSJXZGHFRAQKMI-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.38
Rot. Bonds5

About 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine

1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine (PubChem CID 46802382) has the molecular formula C20H21Cl2NO4S and a molecular weight of 442.36 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
PubChem CID46802382
Molecular FormulaC20H21Cl2NO4S
Molecular Weight442.36 g/mol
Exact Mass441.06
IUPAC Name1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
SMILESO=S(=O)(CCN1CCCC1c1ccc2c(c1)OCCO2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H21Cl2NO4S/c21-15-4-5-16(22)20(13-15)28(24,25)11-8-23-7-1-2-17(23)14-3-6-18-19(12-14)27-10-9-26-18/h3-6,12-13,17H,1-2,7-11H2
InChIKeyVSJXZGHFRAQKMI-UHFFFAOYSA-N
XLogP4.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-thiophen-2-ylpyrrolidine
CID 9446271
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]cyclopropanesulfonamide
CID 90609072
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]propane-2-sulfonamide
CID 90609074
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide
CID 90609048
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
N-(2-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide
CID 46681491
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]butanenitrile
CID 94468427
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394264
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394263
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86908492

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine (CID 46802382) is 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine is O=S(=O)(CCN1CCCC1c1ccc2c(c1)OCCO2)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine?
The InChIKey is VSJXZGHFRAQKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4S/c21-15-4-5-16(22)20(13-15)28(24,25)11-8-23-7-1-2-17(23)14-3-6-18-19(12-14)27-10-9-26-18/h3-6,12-13,17H,1-2,7-11H2.
What are the key properties of 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine?
1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine has a molecular weight of 442.36 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine is sourced from PubChem (CID 46802382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).