4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide

C31H39FN6O3S — CID 146243000

About 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide

4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 146243000) has the molecular formula C31H39FN6O3S and a molecular weight of 594.76 g/mol. Its IUPAC name is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 146243000
• Molecular Formula: C31H39FN6O3S
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.28
• IUPAC Name: 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: C=CCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCNCC2)n1)[C@@H]1C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C31H39FN6O3S/c1-4-17-36(29-21-28(29)23-7-9-24(32)10-8-23)18-5-6-25-22-38(31(39)30(34-25)37-19-15-33-16-20-37)26-11-13-27(14-12-26)42(40,41)35(2)3/h4,7-14,22,28-29,33H,1,5-6,15-21H2,2-3H3/t28-,29+/m0/s1
• InChIKey: YAXCBZWXYRPTBD-URLMMPGGSA-N
• XLogP: 3.01
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 146243000) is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is C=CCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCNCC2)n1)[C@@H]1C[C@H]1c1ccc(F)cc1.

What is the InChIKey of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is YAXCBZWXYRPTBD-URLMMPGGSA-N. The full InChI is InChI=1S/C31H39FN6O3S/c1-4-17-36(29-21-28(29)23-7-9-24(32)10-8-23)18-5-6-25-22-38(31(39)30(34-25)37-19-15-33-16-20-37)26-11-13-27(14-12-26)42(40,41)35(2)3/h4,7-14,22,28-29,33H,1,5-6,15-21H2,2-3H3/t28-,29+/m0/s1.

What are the key properties of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?

4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 594.76 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146243000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).