3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione

C20H25N3O7S — CID 42921143

IUPAC3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
SMILESCS(=O)(=O)CCC1NC(=O)N(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C20H25N3O7S/c1-31(27,28)10-6-14-19(25)23(20(26)21-14)12-18(24)22-7-2-3-15(22)13-4-5-16-17(11-13)30-9-8-29-16/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H,21,26)
InChIKeyPBADHNKMROSCGO-UHFFFAOYSA-N
MW451.50 g/mol
LogP0.48
Rot. Bonds6

About 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione

3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione (PubChem CID 42921143) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
PubChem CID42921143
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
SMILESCS(=O)(=O)CCC1NC(=O)N(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C20H25N3O7S/c1-31(27,28)10-6-14-19(25)23(20(26)21-14)12-18(24)22-7-2-3-15(22)13-4-5-16-17(11-13)30-9-8-29-16/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H,21,26)
InChIKeyPBADHNKMROSCGO-UHFFFAOYSA-N
XLogP0.48
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95603142
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9455946
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 42982666
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 35610352
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 39949061
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 25356663
3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 41236885
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
1-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9392324
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 40723309
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 51320895

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione (CID 42921143) is 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione is CS(=O)(=O)CCC1NC(=O)N(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
The InChIKey is PBADHNKMROSCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-31(27,28)10-6-14-19(25)23(20(26)21-14)12-18(24)22-7-2-3-15(22)13-4-5-16-17(11-13)30-9-8-29-16/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H,21,26).
What are the key properties of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione has a molecular weight of 451.50 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42921143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).