1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone

C24H26N2O6S — CID 42554120

About 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone

1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone (PubChem CID 42554120) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
• PubChem CID: 42554120
• Molecular Formula: C24H26N2O6S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.15
• IUPAC Name: 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
• SMILES: COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(C(C)=O)cc2)cc(OC)c1OC
• InChI: InChI=1S/C24H26N2O6S/c1-16(27)17-7-9-19(10-8-17)33(28,29)26-13-12-25-11-5-6-20(25)23(26)18-14-21(30-2)24(32-4)22(15-18)31-3/h5-11,14-15,23H,12-13H2,1-4H3/t23-/m0/s1
• InChIKey: MKILFJNROOXFQP-QHCPKHFHSA-N
• XLogP: 3.51
• TPSA: 87.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone?

The IUPAC name of 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone (CID 42554120) is 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone?

The canonical SMILES for 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone is COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(C(C)=O)cc2)cc(OC)c1OC.

What is the InChIKey of 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone?

The InChIKey is MKILFJNROOXFQP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-16(27)17-7-9-19(10-8-17)33(28,29)26-13-12-25-11-5-6-20(25)23(26)18-14-21(30-2)24(32-4)22(15-18)31-3/h5-11,14-15,23H,12-13H2,1-4H3/t23-/m0/s1.

What are the key properties of 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone?

1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone has a molecular weight of 470.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 42554120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).