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

C21H22N2O4S — CID 42554003

IUPAC(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H22N2O4S/c1-26-19-11-10-16(15-20(19)27-2)21-18-9-6-12-22(18)13-14-23(21)28(24,25)17-7-4-3-5-8-17/h3-12,15,21H,13-14H2,1-2H3/t21-/m0/s1
InChIKeyFJRQMAJOJABSEA-NRFANRHFSA-N
MW398.48 g/mol
LogP3.30
Rot. Bonds5

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

(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 42554003) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID42554003
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H22N2O4S/c1-26-19-11-10-16(15-20(19)27-2)21-18-9-6-12-22(18)13-14-23(21)28(24,25)17-7-4-3-5-8-17/h3-12,15,21H,13-14H2,1-2H3/t21-/m0/s1
InChIKeyFJRQMAJOJABSEA-NRFANRHFSA-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

4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
CID 43994198
2-(3,4-dimethoxyphenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830363
N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 42554026
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830408
2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994210
4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]morpholine
CID 43994206
1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
CID 42554120
1-(4-methoxyphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830386
2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830431
(1R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387055
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42553978
(1S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387056

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 42554003) is (1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of (1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is FJRQMAJOJABSEA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-26-19-11-10-16(15-20(19)27-2)21-18-9-6-12-22(18)13-14-23(21)28(24,25)17-7-4-3-5-8-17/h3-12,15,21H,13-14H2,1-2H3/t21-/m0/s1.
What are the key properties of (1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
(1S)-2-(benzenesulfonyl)-1-(3,4-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 (1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 42554003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).