N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide

C31H42N6O5S — CID 25126425

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 25126425) has the molecular formula C31H42N6O5S and a molecular weight of 610.78 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
• PubChem CID: 25126425
• Molecular Formula: C31H42N6O5S
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.29
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
• InChI: InChI=1S/C31H42N6O5S/c1-6-35-15-17-36(18-16-35)27-10-7-9-24-25(27)20-37(31(24)38)26(23-12-13-28(41-4)29(19-23)42-5)11-8-14-32-43(39,40)30-21-34(3)22(2)33-30/h7,9-10,12-13,19,21,26,32H,6,8,11,14-18,20H2,1-5H3/t26-/m1/s1
• InChIKey: DVEFPFWCRFYKTG-AREMUKBSSA-N
• XLogP: 3.34
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?

The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide (CID 25126425) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide.

What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?

The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide is CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.

What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?

The InChIKey is DVEFPFWCRFYKTG-AREMUKBSSA-N. The full InChI is InChI=1S/C31H42N6O5S/c1-6-35-15-17-36(18-16-35)27-10-7-9-24-25(27)20-37(31(24)38)26(23-12-13-28(41-4)29(19-23)42-5)11-8-14-32-43(39,40)30-21-34(3)22(2)33-30/h7,9-10,12-13,19,21,26,32H,6,8,11,14-18,20H2,1-5H3/t26-/m1/s1.

What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 610.78 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 25126425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).