N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole

C69H83N11O12S2 — CID 159066553

IUPACN-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(N)(=O)=O)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H44N6O6S.C32H39N5O6S/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;1-22(23-9-5-4-6-10-23)35-17-19-36(20-18-35)27-12-7-11-25-30(27)32(39)37(31(25)38)26(13-8-16-34-44(33,40)41)24-14-15-28(42-2)29(21-24)43-3/h6-9,11-14,16-17,23-25,30,38H,10,15,18-22H2,1-5H3;4-7,9-12,14-15,21-22,26,34H,8,13,16-20H2,1-3H3,(H2,33,40,41)/t25-,30-;22-,26-/m11/s1
InChIKeyJZCXXWXDRNDVNM-VTEIUCCQSA-N
MW1322.62 g/mol
LogP8.22
Rot. Bonds25

About N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole

N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole (PubChem CID 159066553) has the molecular formula C69H83N11O12S2 and a molecular weight of 1322.62 g/mol. Its IUPAC name is N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole.

Molecular Properties

Compound NameN-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole
PubChem CID159066553
Molecular FormulaC69H83N11O12S2
Molecular Weight1322.62 g/mol
Exact Mass1321.57
IUPAC NameN-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(N)(=O)=O)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H44N6O6S.C32H39N5O6S/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;1-22(23-9-5-4-6-10-23)35-17-19-36(20-18-35)27-12-7-11-25-30(27)32(39)37(31(25)38)26(13-8-16-34-44(33,40)41)24-14-15-28(42-2)29(21-24)43-3/h6-9,11-14,16-17,23-25,30,38H,10,15,18-22H2,1-5H3;4-7,9-12,14-15,21-22,26,34H,8,13,16-20H2,1-3H3,(H2,33,40,41)/t25-,30-;22-,26-/m11/s1
InChIKeyJZCXXWXDRNDVNM-VTEIUCCQSA-N
XLogP8.22
TPSA260.82 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.62
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole with MolForge

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Related Compounds

N-((R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 44597068
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 44597069
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1-oxoisoindolin-2-yl)butyl)-1H-imidazole-4-sulfonamide
CID 45487731
1H-Imidazole-4-sulfonamide, N-((4R)-4-(3,4-dimethoxyphenyl)-4-(4-(4-ethyl-1-piperazinyl)-1,3-dihydro-1-oxo-2H-isoindol-2-yl)butyl)-1,2-dimethyl-
CID 25126425
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-2-sulfonamide
CID 23627886
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
CID 23627952
6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 23628071
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 25123421
2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25123753
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide
CID 25124079
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
CID 25124399
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-1,2-dimethylimidazole-4-sulfonamide
CID 58295879

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole?
The IUPAC name of N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole (CID 159066553) is N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole.
What is the SMILES notation for N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole?
The canonical SMILES for N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole is COc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(N)(=O)=O)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole?
The InChIKey is JZCXXWXDRNDVNM-VTEIUCCQSA-N. The full InChI is InChI=1S/C37H44N6O6S.C32H39N5O6S/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;1-22(23-9-5-4-6-10-23)35-17-19-36(20-18-35)27-12-7-11-25-30(27)32(39)37(31(25)38)26(13-8-16-34-44(33,40)41)24-14-15-28(42-2)29(21-24)43-3/h6-9,11-14,16-17,23-25,30,38H,10,15,18-22H2,1-5H3;4-7,9-12,14-15,21-22,26,34H,8,13,16-20H2,1-3H3,(H2,33,40,41)/t25-,30-;22-,26-/m11/s1.
What are the key properties of N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole?
N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole has a molecular weight of 1322.62 g/mol, XLogP of 8.22, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-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-[(1R)-1-(3,4-dimethoxyphenyl)-4-(sulfamoylamino)butyl]-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole is sourced from PubChem (CID 159066553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).