[1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

C21H22Cl2N4O3S — CID 62706009

IUPAC[1-(2,3-dichlorophenyl)sulfonylazetidin-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)c2cccc(Cl)c2Cl)C1)N1CC2CN(c3ccncc3)CC2C1
InChIInChI=1S/C21H22Cl2N4O3S/c22-18-2-1-3-19(20(18)23)31(29,30)27-12-16(13-27)21(28)26-10-14-8-25(9-15(14)11-26)17-4-6-24-7-5-17/h1-7,14-16H,8-13H2
InChIKeyFDUJIYONJFFLBW-UHFFFAOYSA-N
MW481.41 g/mol
LogP2.60
Rot. Bonds4

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

[1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 62706009) has the molecular formula C21H22Cl2N4O3S and a molecular weight of 481.41 g/mol. Its IUPAC name is [1-(2,3-dichlorophenyl)sulfonylazetidin-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-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID62706009
Molecular FormulaC21H22Cl2N4O3S
Molecular Weight481.41 g/mol
Exact Mass480.08
IUPAC Name[1-(2,3-dichlorophenyl)sulfonylazetidin-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)c2cccc(Cl)c2Cl)C1)N1CC2CN(c3ccncc3)CC2C1
InChIInChI=1S/C21H22Cl2N4O3S/c22-18-2-1-3-19(20(18)23)31(29,30)27-12-16(13-27)21(28)26-10-14-8-25(9-15(14)11-26)17-4-6-24-7-5-17/h1-7,14-16H,8-13H2
InChIKeyFDUJIYONJFFLBW-UHFFFAOYSA-N
XLogP2.60
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichlorophenyl)sulfonylazetidin-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-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 62706009) is [1-(2,3-dichlorophenyl)sulfonylazetidin-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-(2,3-dichlorophenyl)sulfonylazetidin-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-(2,3-dichlorophenyl)sulfonylazetidin-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)c2cccc(Cl)c2Cl)C1)N1CC2CN(c3ccncc3)CC2C1.
What is the InChIKey of [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is FDUJIYONJFFLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3S/c22-18-2-1-3-19(20(18)23)31(29,30)27-12-16(13-27)21(28)26-10-14-8-25(9-15(14)11-26)17-4-6-24-7-5-17/h1-7,14-16H,8-13H2.
What are the key properties of [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
[1-(2,3-dichlorophenyl)sulfonylazetidin-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 481.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichlorophenyl)sulfonylazetidin-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 62706009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).