1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one

C22H24N2O5S — CID 40987447

IUPAC1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H24N2O5S/c25-22-4-2-11-23(22)17-6-8-18(9-7-17)30(26,27)24-12-1-3-19(24)16-5-10-20-21(15-16)29-14-13-28-20/h5-10,15,19H,1-4,11-14H2/t19-/m1/s1
InChIKeyCEGLADVYNAECQM-LJQANCHMSA-N
MW428.51 g/mol
LogP3.11
Rot. Bonds4

About 1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one

1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one (PubChem CID 40987447) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
PubChem CID40987447
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H24N2O5S/c25-22-4-2-11-23(22)17-6-8-18(9-7-17)30(26,27)24-12-1-3-19(24)16-5-10-20-21(15-16)29-14-13-28-20/h5-10,15,19H,1-4,11-14H2/t19-/m1/s1
InChIKeyCEGLADVYNAECQM-LJQANCHMSA-N
XLogP3.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
1-[4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 51320556
N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 26004757
1-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171628
1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171630
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-sulfonamide
CID 154771448
4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 25492943
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one
CID 17419757
1-(2,6-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 51169909

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one (CID 40987447) is 1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The InChIKey is CEGLADVYNAECQM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O5S/c25-22-4-2-11-23(22)17-6-8-18(9-7-17)30(26,27)24-12-1-3-19(24)16-5-10-20-21(15-16)29-14-13-28-20/h5-10,15,19H,1-4,11-14H2/t19-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one has a molecular weight of 428.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 40987447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).