[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

C21H22N6O4S — CID 62706007

IUPAC[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIInChI=1S/C21H22N6O4S/c28-21(26-10-14-8-25(9-15(14)11-26)17-4-6-22-7-5-17)16-12-27(13-16)32(29,30)19-3-1-2-18-20(19)24-31-23-18/h1-7,14-16H,8-13H2
InChIKeyMUFOQBUFZZAQMG-UHFFFAOYSA-N
MW454.51 g/mol
LogP0.83
Rot. Bonds4

About [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 62706007) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID62706007
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIInChI=1S/C21H22N6O4S/c28-21(26-10-14-8-25(9-15(14)11-26)17-4-6-22-7-5-17)16-12-27(13-16)32(29,30)19-3-1-2-18-20(19)24-31-23-18/h1-7,14-16H,8-13H2
InChIKeyMUFOQBUFZZAQMG-UHFFFAOYSA-N
XLogP0.83
TPSA112.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 62706007) is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is O=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1CC2CN(c3ccncc3)CC2C1.
What is the InChIKey of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is MUFOQBUFZZAQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c28-21(26-10-14-8-25(9-15(14)11-26)17-4-6-22-7-5-17)16-12-27(13-16)32(29,30)19-3-1-2-18-20(19)24-31-23-18/h1-7,14-16H,8-13H2.
What are the key properties of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 454.51 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 62706007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).