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

C37H44N6O6S — CID 90942824

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide (PubChem CID 90942824) has the molecular formula C37H44N6O6S and a molecular weight of 700.86 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide
• PubChem CID: 90942824
• Molecular Formula: C37H44N6O6S
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.30
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide
• SMILES: COc1ccc([C@@H](CCCNS(=O)(=O)c2cnc(C)n2C)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C37H44N6O6S/c1-25(27-11-7-6-8-12-27)41-19-21-42(22-20-41)31-14-9-13-29-35(31)37(45)43(36(29)44)30(28-16-17-32(48-4)33(23-28)49-5)15-10-18-39-50(46,47)34-24-38-26(2)40(34)3/h6-9,11-14,16-17,23-25,30,39H,10,15,18-22H2,1-5H3/t25?,30-/m1/s1
• InChIKey: ZVUQDMBKNLFWFV-BRUPJXTFSA-N
• XLogP: 4.72
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	4.72
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-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide?

The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide (CID 90942824) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide.

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

The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2cnc(C)n2C)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.

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

The InChIKey is ZVUQDMBKNLFWFV-BRUPJXTFSA-N. The full InChI is InChI=1S/C37H44N6O6S/c1-25(27-11-7-6-8-12-27)41-19-21-42(22-20-41)31-14-9-13-29-35(31)37(45)43(36(29)44)30(28-16-17-32(48-4)33(23-28)49-5)15-10-18-39-50(46,47)34-24-38-26(2)40(34)3/h6-9,11-14,16-17,23-25,30,39H,10,15,18-22H2,1-5H3/t25?,30-/m1/s1.

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide has a molecular weight of 700.86 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 90942824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).