N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide

C41H41N7O9S — CID 155682744

About N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide

N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide (PubChem CID 155682744) has the molecular formula C41H41N7O9S and a molecular weight of 807.89 g/mol. Its IUPAC name is N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
• PubChem CID: 155682744
• Molecular Formula: C41H41N7O9S
• Molecular Weight: 807.89 g/mol
• Exact Mass: 807.27
• IUPAC Name: N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
• SMILES: COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)N4CCN(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc13)C(=O)N2C
• InChI: InChI=1S/C41H41N7O9S/c1-45-30-12-11-28(44-58(55,56)33-9-4-3-8-32(33)57-2)26-22-24(23-27(36(26)30)39(45)52)10-15-35(50)47-20-18-46(19-21-47)17-16-42-29-7-5-6-25-37(29)41(54)48(40(25)53)31-13-14-34(49)43-38(31)51/h3-9,11-12,22-23,31,42,44H,10,13-21H2,1-2H3,(H,43,49,51)
• InChIKey: RYFSHNYEKLMGRP-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 194.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.89
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?

The IUPAC name of N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide (CID 155682744) is N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide.

What is the SMILES notation for N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?

The canonical SMILES for N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)N4CCN(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc13)C(=O)N2C.

What is the InChIKey of N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?

The InChIKey is RYFSHNYEKLMGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N7O9S/c1-45-30-12-11-28(44-58(55,56)33-9-4-3-8-32(33)57-2)26-22-24(23-27(36(26)30)39(45)52)10-15-35(50)47-20-18-46(19-21-47)17-16-42-29-7-5-6-25-37(29)41(54)48(40(25)53)31-13-14-34(49)43-38(31)51/h3-9,11-12,22-23,31,42,44H,10,13-21H2,1-2H3,(H,43,49,51).

What are the key properties of N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?

N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide has a molecular weight of 807.89 g/mol, XLogP of 2.83, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]-3-oxopropyl]-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 155682744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).