2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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

C107H125Cl2N15O18S4 — CID 159376057

IUPAC2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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
SMILESCOc1ccc(C(CCCNS(=O)(=O)N(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CCCNS(=O)(=O)c2cc(Cl)sc2Cl)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
InChIInChI=1S/C37H44N6O6S.C36H38Cl2N4O6S2.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;1-23(24-9-5-4-6-10-24)40-17-19-41(20-18-40)28-12-7-11-26-33(28)36(44)42(35(26)43)27(25-14-15-29(47-2)30(21-25)48-3)13-8-16-39-50(45,46)31-22-32(37)49-34(31)38;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;4-7,9-12,14-15,21-23,27,39H,8,13,16-20H2,1-3H3;6-9,11-14,16-17,23-24,28,35H,10,15,18-22H2,1-5H3/t25-,30?;23-,27?;24-,28?/m111/s1
InChIKeyLKIGKTHIMJMZCT-UXYAMYFJSA-N
MW2108.44 g/mol
LogP15.88
Rot. Bonds39

About 2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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

2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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 159376057) has the molecular formula C107H125Cl2N15O18S4 and a molecular weight of 2108.44 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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 CID159376057
Molecular FormulaC107H125Cl2N15O18S4
Molecular Weight2108.44 g/mol
Exact Mass2105.76
IUPAC Name2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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
SMILESCOc1ccc(C(CCCNS(=O)(=O)N(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CCCNS(=O)(=O)c2cc(Cl)sc2Cl)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
InChIInChI=1S/C37H44N6O6S.C36H38Cl2N4O6S2.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;1-23(24-9-5-4-6-10-24)40-17-19-41(20-18-40)28-12-7-11-26-33(28)36(44)42(35(26)43)27(25-14-15-29(47-2)30(21-25)48-3)13-8-16-39-50(45,46)31-22-32(37)49-34(31)38;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;4-7,9-12,14-15,21-23,27,39H,8,13,16-20H2,1-3H3;6-9,11-14,16-17,23-24,28,35H,10,15,18-22H2,1-5H3/t25-,30?;23-,27?;24-,28?/m111/s1
InChIKeyLKIGKTHIMJMZCT-UXYAMYFJSA-N
XLogP15.88
TPSA346.53 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds39
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002108.44
LogP ≤ 515.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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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
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-[(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
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 58295904
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide
CID 58296039
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-6-iodoimidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 68392573
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
CID 74071780
6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 74071799
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
CID 75056291
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
CID 90719059
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

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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?
The IUPAC name of 2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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 (CID 159376057) is 2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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.
What is the SMILES notation for 2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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?
The canonical SMILES for 2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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 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)c2cc(Cl)sc2Cl)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 2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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?
The InChIKey is LKIGKTHIMJMZCT-UXYAMYFJSA-N. The full InChI is InChI=1S/C37H44N6O6S.C36H38Cl2N4O6S2.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;1-23(24-9-5-4-6-10-24)40-17-19-41(20-18-40)28-12-7-11-26-33(28)36(44)42(35(26)43)27(25-14-15-29(47-2)30(21-25)48-3)13-8-16-39-50(45,46)31-22-32(37)49-34(31)38;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;4-7,9-12,14-15,21-23,27,39H,8,13,16-20H2,1-3H3;6-9,11-14,16-17,23-24,28,35H,10,15,18-22H2,1-5H3/t25-,30?;23-,27?;24-,28?/m111/s1.
What are the key properties of 2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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?
2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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 2108.44 g/mol, XLogP of 15.88, 39 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-3-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 is sourced from PubChem (CID 159376057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).