(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone

C22H20N2O6S — CID 166636087

IUPAC(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone
SMILESO=C([C@@H](O)c1ccccc1)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1
InChIInChI=1S/C22H20N2O6S/c25-21(15-4-2-1-3-5-15)22(26)23-11-16-13-24(14-17(16)12-23)31(27,28)18-6-7-19-20(10-18)30-9-8-29-19/h1-7,10,13-14,21,25H,8-9,11-12H2/t21-/m0/s1
InChIKeyGFNADGVRBBVVRE-NRFANRHFSA-N
MW440.48 g/mol
LogP2.07
Rot. Bonds4

About (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone

(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone (PubChem CID 166636087) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone
PubChem CID166636087
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone
SMILESO=C([C@@H](O)c1ccccc1)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1
InChIInChI=1S/C22H20N2O6S/c25-21(15-4-2-1-3-5-15)22(26)23-11-16-13-24(14-17(16)12-23)31(27,28)18-6-7-19-20(10-18)30-9-8-29-19/h1-7,10,13-14,21,25H,8-9,11-12H2/t21-/m0/s1
InChIKeyGFNADGVRBBVVRE-NRFANRHFSA-N
XLogP2.07
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(3-bromophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
CID 146490806
[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid
CID 146446382
(2S)-2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
CID 146490808
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)ethanone
CID 166625903
2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
CID 146490538
(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone
CID 146448173
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146
tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate
CID 146448123
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone
CID 146448342
2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone
CID 162477331
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone (CID 166636087) is (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone is O=C([C@@H](O)c1ccccc1)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1.
What is the InChIKey of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is GFNADGVRBBVVRE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N2O6S/c25-21(15-4-2-1-3-5-15)22(26)23-11-16-13-24(14-17(16)12-23)31(27,28)18-6-7-19-20(10-18)30-9-8-29-19/h1-7,10,13-14,21,25H,8-9,11-12H2/t21-/m0/s1.
What are the key properties of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone?
(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 440.48 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 166636087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).