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

C22H22N2O5S — CID 16830388

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H22N2O5S/c1-27-17-6-4-16(5-7-17)22-19-3-2-10-23(19)11-12-24(22)30(25,26)18-8-9-20-21(15-18)29-14-13-28-20/h2-10,15,22H,11-14H2,1H3
InChIKeyMMDLZEAEKMIXRQ-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.06
Rot. Bonds4

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 16830388) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID16830388
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H22N2O5S/c1-27-17-6-4-16(5-7-17)22-19-3-2-10-23(19)11-12-24(22)30(25,26)18-8-9-20-21(15-18)29-14-13-28-20/h2-10,15,22H,11-14H2,1H3
InChIKeyMMDLZEAEKMIXRQ-UHFFFAOYSA-N
XLogP3.06
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 16830388) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is MMDLZEAEKMIXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-27-17-6-4-16(5-7-17)22-19-3-2-10-23(19)11-12-24(22)30(25,26)18-8-9-20-21(15-18)29-14-13-28-20/h2-10,15,22H,11-14H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 426.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 16830388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).