2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C21H20N2O4S — CID 18580446

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCn2cccc2C1c1ccccc1
InChIInChI=1S/C21H20N2O4S/c24-28(25,17-8-9-19-20(15-17)27-14-13-26-19)23-12-11-22-10-4-7-18(22)21(23)16-5-2-1-3-6-16/h1-10,15,21H,11-14H2
InChIKeyMHWOEZOVZYUVPR-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.05
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 18580446) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID18580446
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCn2cccc2C1c1ccccc1
InChIInChI=1S/C21H20N2O4S/c24-28(25,17-8-9-19-20(15-17)27-14-13-26-19)23-12-11-22-10-4-7-18(22)21(23)16-5-2-1-3-6-16/h1-10,15,21H,11-14H2
InChIKeyMHWOEZOVZYUVPR-UHFFFAOYSA-N
XLogP3.05
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 18580446) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCn2cccc2C1c1ccccc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is MHWOEZOVZYUVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-28(25,17-8-9-19-20(15-17)27-14-13-26-19)23-12-11-22-10-4-7-18(22)21(23)16-5-2-1-3-6-16/h1-10,15,21H,11-14H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 396.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 18580446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).