N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide

C20H22F2N2O4S — CID 90609048

IUPACN-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1c1ccc2c(c1)OCCO2)c1ccc(F)cc1F
InChIInChI=1S/C20H22F2N2O4S/c21-15-4-6-20(16(22)13-15)29(25,26)23-7-9-24-8-1-2-17(24)14-3-5-18-19(12-14)28-11-10-27-18/h3-6,12-13,17,23H,1-2,7-11H2
InChIKeyVPYRUDJUQRDDRY-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.85
Rot. Bonds6

About N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide

N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide (PubChem CID 90609048) has the molecular formula C20H22F2N2O4S and a molecular weight of 424.47 g/mol. Its IUPAC name is N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide
PubChem CID90609048
Molecular FormulaC20H22F2N2O4S
Molecular Weight424.47 g/mol
Exact Mass424.13
IUPAC NameN-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1c1ccc2c(c1)OCCO2)c1ccc(F)cc1F
InChIInChI=1S/C20H22F2N2O4S/c21-15-4-6-20(16(22)13-15)29(25,26)23-7-9-24-8-1-2-17(24)14-3-5-18-19(12-14)28-11-10-27-18/h3-6,12-13,17,23H,1-2,7-11H2
InChIKeyVPYRUDJUQRDDRY-UHFFFAOYSA-N
XLogP2.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-2-methoxy-5-methylbenzenesulfonamide
CID 90609053
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]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90609083
(E)-N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-phenylethenesulfonamide
CID 90609060
1-(2,5-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 78797686
1-[2-(2,5-dichlorophenyl)sulfonylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 46802382
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9445401
N-(3,5-difluorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 25499012
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 124741942
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide (CID 90609048) is N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(NCCN1CCCC1c1ccc2c(c1)OCCO2)c1ccc(F)cc1F.
What is the InChIKey of N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is VPYRUDJUQRDDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4S/c21-15-4-6-20(16(22)13-15)29(25,26)23-7-9-24-8-1-2-17(24)14-3-5-18-19(12-14)28-11-10-27-18/h3-6,12-13,17,23H,1-2,7-11H2.
What are the key properties of N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide?
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 424.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 90609048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).