2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone

C27H35N5O3S — CID 67135386

IUPAC2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCc1ccc(C)n1CCN1CCN(C(=O)CC2c3cccn3CCN2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H35N5O3S/c1-22-10-11-23(2)31(22)19-15-28-13-16-30(17-14-28)27(33)21-26-25-9-6-12-29(25)18-20-32(26)36(34,35)24-7-4-3-5-8-24/h3-12,26H,13-21H2,1-2H3
InChIKeyJDNNBVBVXAGBLR-UHFFFAOYSA-N
MW509.68 g/mol
LogP2.89
Rot. Bonds7

About 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone

2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone (PubChem CID 67135386) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
PubChem CID67135386
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC Name2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCc1ccc(C)n1CCN1CCN(C(=O)CC2c3cccn3CCN2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H35N5O3S/c1-22-10-11-23(2)31(22)19-15-28-13-16-30(17-14-28)27(33)21-26-25-9-6-12-29(25)18-20-32(26)36(34,35)24-7-4-3-5-8-24/h3-12,26H,13-21H2,1-2H3
InChIKeyJDNNBVBVXAGBLR-UHFFFAOYSA-N
XLogP2.89
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
CID 67135551
1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
CID 67135205
2-[2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetic acid
CID 59486382
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
CID 67135711
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
CID 67279829
N-[4-[[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 7386954
(3R)-4-(benzenesulfonyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 40933027
(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554003
4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid
CID 121377708
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
2-[2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
CID 67135494
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone (CID 67135386) is 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone is Cc1ccc(C)n1CCN1CCN(C(=O)CC2c3cccn3CCN2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is JDNNBVBVXAGBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-22-10-11-23(2)31(22)19-15-28-13-16-30(17-14-28)27(33)21-26-25-9-6-12-29(25)18-20-32(26)36(34,35)24-7-4-3-5-8-24/h3-12,26H,13-21H2,1-2H3.
What are the key properties of 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone?
2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 509.68 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 67135386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).