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

C71H87N11O12S2 — CID 159171986

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

2-[1-(3,4-dimethoxyphenyl)-4-(dimethylsulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 159171986) has the molecular formula C71H87N11O12S2 and a molecular weight of 1350.68 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)-4-(dimethylsulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: 2-[1-(3,4-dimethoxyphenyl)-4-(dimethylsulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
• PubChem CID: 159171986
• Molecular Formula: C71H87N11O12S2
• Molecular Weight: 1350.68 g/mol
• Exact Mass: 1349.60
• IUPAC Name: 2-[1-(3,4-dimethoxyphenyl)-4-(dimethylsulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
• SMILES: COc1ccc(C(CCCNS(=O)(=O)N(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CCCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C37H44N6O6S.C34H43N5O6S/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)15-10-18-38-50(46,47)34-24-40(3)26(2)39-34;1-24(25-11-7-6-8-12-25)37-19-21-38(22-20-37)29-14-9-13-27-32(29)34(41)39(33(27)40)28(15-10-18-35-46(42,43)36(2)3)26-16-17-30(44-4)31(23-26)45-5/h6-9,11-14,16-17,23-25,30,38H,10,15,18-22H2,1-5H3;6-9,11-14,16-17,23-24,28,35H,10,15,18-22H2,1-5H3/t25-,30?;24-,28?/m11/s1
• InChIKey: KLUOZBVYHSKTHO-UJSNBUEXSA-N
• XLogP: 8.83
• TPSA: 238.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.68
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-4-(dimethylsulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide (CID 159171986) is 2-[1-(3,4-dimethoxyphenyl)-4-(dimethylsulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide.

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

The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)-4-(dimethylsulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide is COc1ccc(C(CCCNS(=O)(=O)N(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CCCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.

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

The InChIKey is KLUOZBVYHSKTHO-UJSNBUEXSA-N. The full InChI is InChI=1S/C37H44N6O6S.C34H43N5O6S/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)15-10-18-38-50(46,47)34-24-40(3)26(2)39-34;1-24(25-11-7-6-8-12-25)37-19-21-38(22-20-37)29-14-9-13-27-32(29)34(41)39(33(27)40)28(15-10-18-35-46(42,43)36(2)3)26-16-17-30(44-4)31(23-26)45-5/h6-9,11-14,16-17,23-25,30,38H,10,15,18-22H2,1-5H3;6-9,11-14,16-17,23-24,28,35H,10,15,18-22H2,1-5H3/t25-,30?;24-,28?/m11/s1.

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

2-[1-(3,4-dimethoxyphenyl)-4-(dimethylsulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 1350.68 g/mol, XLogP of 8.83, 26 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,4-dimethoxyphenyl)-4-(dimethylsulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 159171986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).