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

C29H35ClN4O4S — CID 67135711

About 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

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 (PubChem CID 67135711) has the molecular formula C29H35ClN4O4S and a molecular weight of 571.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67135711
• Molecular Formula: C29H35ClN4O4S
• Molecular Weight: 571.14 g/mol
• Exact Mass: 570.21
• IUPAC Name: 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
• SMILES: COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(C)c1
• InChI: InChI=1S/C29H35ClN4O4S/c1-21-17-25(38-3)18-22(2)29(21)39(36,37)34-16-15-32-10-4-5-26(32)27(34)19-28(35)33-13-11-31(12-14-33)20-23-6-8-24(30)9-7-23/h4-10,17-18,27H,11-16,19-20H2,1-3H3
• InChIKey: ALAANXFKNYSOQO-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 75.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.14
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(C)c1.

What is the InChIKey of 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?

The InChIKey is ALAANXFKNYSOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4S/c1-21-17-25(38-3)18-22(2)29(21)39(36,37)34-16-15-32-10-4-5-26(32)27(34)19-28(35)33-13-11-31(12-14-33)20-23-6-8-24(30)9-7-23/h4-10,17-18,27H,11-16,19-20H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 571.14 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67135711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).