N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide

C38H42N4O6S — CID 90840344

About N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide

N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide (PubChem CID 90840344) has the molecular formula C38H42N4O6S and a molecular weight of 682.84 g/mol. Its IUPAC name is N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide
• PubChem CID: 90840344
• Molecular Formula: C38H42N4O6S
• Molecular Weight: 682.84 g/mol
• Exact Mass: 682.28
• IUPAC Name: N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide
• SMILES: COc1ccc([C@@H](CCNS(=O)(=O)Cc2ccccc2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C38H42N4O6S/c1-27(29-13-8-5-9-14-29)40-21-23-41(24-22-40)33-16-10-15-31-36(33)38(44)42(37(31)43)32(30-17-18-34(47-2)35(25-30)48-3)19-20-39-49(45,46)26-28-11-6-4-7-12-28/h4-18,25,27,32,39H,19-24,26H2,1-3H3/t27?,32-/m1/s1
• InChIKey: KYKINAIQUSXOBC-ZGKSLXBNSA-N
• XLogP: 5.43
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.84
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide (CID 90840344) is N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide.

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

The canonical SMILES for N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide is COc1ccc([C@@H](CCNS(=O)(=O)Cc2ccccc2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.

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

The InChIKey is KYKINAIQUSXOBC-ZGKSLXBNSA-N. The full InChI is InChI=1S/C38H42N4O6S/c1-27(29-13-8-5-9-14-29)40-21-23-41(24-22-40)33-16-10-15-31-36(33)38(44)42(37(31)43)32(30-17-18-34(47-2)35(25-30)48-3)19-20-39-49(45,46)26-28-11-6-4-7-12-28/h4-18,25,27,32,39H,19-24,26H2,1-3H3/t27?,32-/m1/s1.

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

N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide has a molecular weight of 682.84 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 90840344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).