2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C21H22N2O4S — CID 43994210

IUPAC2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(OC)c(C2c3cccn3CCN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H22N2O4S/c1-26-16-10-11-20(27-2)18(15-16)21-19-9-6-12-22(19)13-14-23(21)28(24,25)17-7-4-3-5-8-17/h3-12,15,21H,13-14H2,1-2H3
InChIKeyGPUXDKQBNUVCEW-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.30
Rot. Bonds5

About 2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 43994210) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID43994210
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(OC)c(C2c3cccn3CCN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H22N2O4S/c1-26-16-10-11-20(27-2)18(15-16)21-19-9-6-12-22(19)13-14-23(21)28(24,25)17-7-4-3-5-8-17/h3-12,15,21H,13-14H2,1-2H3
InChIKeyGPUXDKQBNUVCEW-UHFFFAOYSA-N
XLogP3.30
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994216
(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554003
1-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994241
N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 43994245
1-(2,5-dimethoxyphenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994227
2-(3,4-dimethoxyphenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830363
1-(2,4-dimethoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994247
1-(4-methoxyphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830386
2-(2,5-dimethoxyphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994348
4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
CID 43994198
(1S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387056
(1R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387055

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 43994210) is 2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(OC)c(C2c3cccn3CCN2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is GPUXDKQBNUVCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-26-16-10-11-20(27-2)18(15-16)21-19-9-6-12-22(19)13-14-23(21)28(24,25)17-7-4-3-5-8-17/h3-12,15,21H,13-14H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 398.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 43994210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).