N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide

C36H42N6O6S — CID 74071780

About N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide

N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide (PubChem CID 74071780) has the molecular formula C36H42N6O6S and a molecular weight of 686.84 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
• PubChem CID: 74071780
• Molecular Formula: C36H42N6O6S
• Molecular Weight: 686.84 g/mol
• Exact Mass: 686.29
• IUPAC Name: N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
• SMILES: COc1ccc(C(CCCNS(=O)(=O)c2cn(C)cn2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C36H42N6O6S/c1-25(26-10-6-5-7-11-26)40-18-20-41(21-19-40)30-13-8-12-28-34(30)36(44)42(35(28)43)29(27-15-16-31(47-3)32(22-27)48-4)14-9-17-38-49(45,46)33-23-39(2)24-37-33/h5-8,10-13,15-16,22-25,29,38H,9,14,17-21H2,1-4H3
• InChIKey: QPZXMDNKLRVQMK-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.84
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide?

The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide (CID 74071780) is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide.

What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide?

The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide is COc1ccc(C(CCCNS(=O)(=O)c2cn(C)cn2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.

What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide?

The InChIKey is QPZXMDNKLRVQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O6S/c1-25(26-10-6-5-7-11-26)40-18-20-41(21-19-40)30-13-8-12-28-34(30)36(44)42(35(28)43)29(27-15-16-31(47-3)32(22-27)48-4)14-9-17-38-49(45,46)33-23-39(2)24-37-33/h5-8,10-13,15-16,22-25,29,38H,9,14,17-21H2,1-4H3.

What are the key properties of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide?

N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 686.84 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 74071780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).