tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide

C96H122N12O18S4 — CID 158163825

IUPACtert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNC(=O)OC(C)(C)C)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C(C)C)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C5CCCCC5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C34H42N4O6S2.C31H38N4O6S2.C31H42N4O6/c1-43-29-16-15-24(23-30(29)44-2)27(13-7-17-35-46(41,42)31-14-8-22-45-31)38-33(39)26-11-6-12-28(32(26)34(38)40)37-20-18-36(19-21-37)25-9-4-3-5-10-25;1-21(2)33-15-17-34(18-16-33)25-9-5-8-23-29(25)31(37)35(30(23)36)24(22-12-13-26(40-3)27(20-22)41-4)10-6-14-32-43(38,39)28-11-7-19-42-28;1-7-33-16-18-34(19-17-33)24-11-8-10-22-27(24)29(37)35(28(22)36)23(12-9-15-32-30(38)41-31(2,3)4)21-13-14-25(39-5)26(20-21)40-6/h6,8,11-12,14-16,22-23,25,27,35H,3-5,7,9-10,13,17-21H2,1-2H3;5,7-9,11-13,19-21,24,32H,6,10,14-18H2,1-4H3;8,10-11,13-14,20,23H,7,9,12,15-19H2,1-6H3,(H,32,38)/t27-;24-;23-/m111/s1
InChIKeyFWPFZOCUYBSNBI-OMKGPKMASA-N
MW1860.37 g/mol
LogP14.20
Rot. Bonds34

About tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide

tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide (PubChem CID 158163825) has the molecular formula C96H122N12O18S4 and a molecular weight of 1860.37 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide
PubChem CID158163825
Molecular FormulaC96H122N12O18S4
Molecular Weight1860.37 g/mol
Exact Mass1858.79
IUPAC Nametert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNC(=O)OC(C)(C)C)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C(C)C)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C5CCCCC5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C34H42N4O6S2.C31H38N4O6S2.C31H42N4O6/c1-43-29-16-15-24(23-30(29)44-2)27(13-7-17-35-46(41,42)31-14-8-22-45-31)38-33(39)26-11-6-12-28(32(26)34(38)40)37-20-18-36(19-21-37)25-9-4-3-5-10-25;1-21(2)33-15-17-34(18-16-33)25-9-5-8-23-29(25)31(37)35(30(23)36)24(22-12-13-26(40-3)27(20-22)41-4)10-6-14-32-43(38,39)28-11-7-19-42-28;1-7-33-16-18-34(19-17-33)24-11-8-10-22-27(24)29(37)35(28(22)36)23(12-9-15-32-30(38)41-31(2,3)4)21-13-14-25(39-5)26(20-21)40-6/h6,8,11-12,14-16,22-23,25,27,35H,3-5,7,9-10,13,17-21H2,1-2H3;5,7-9,11-13,19-21,24,32H,6,10,14-18H2,1-4H3;8,10-11,13-14,20,23H,7,9,12,15-19H2,1-6H3,(H,32,38)/t27-;24-;23-/m111/s1
InChIKeyFWPFZOCUYBSNBI-OMKGPKMASA-N
XLogP14.20
TPSA317.63 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001860.37
LogP ≤ 514.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide with MolForge

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Related Compounds

(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1-oxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 25126427
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 16656749
N-(4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 23627249
N-((R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 23627722
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1-oxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 25125422
N-(3-(3,4-dimethoxyphenyl)-3-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)propyl)thiophene-2-sulfonamide
CID 44596867
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(piperazin-1-yl)isoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 44596869
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 44596870
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 44596964
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(1-oxo-4-(piperazin-1-yl)isoindolin-2-yl)butyl)-N-methylthiophene-2-sulfonamide
CID 44597070
N-((S)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 44597398
N-(2-(3,4-dimethoxyphenyl)-2-(1,3-dioxo-4-(4-((S)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)ethyl)thiophene-2-sulfonamide
CID 45486910

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide (CID 158163825) is tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide is CCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNC(=O)OC(C)(C)C)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C(C)C)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C5CCCCC5)CC4)c3C2=O)cc1OC.
What is the InChIKey of tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is FWPFZOCUYBSNBI-OMKGPKMASA-N. The full InChI is InChI=1S/C34H42N4O6S2.C31H38N4O6S2.C31H42N4O6/c1-43-29-16-15-24(23-30(29)44-2)27(13-7-17-35-46(41,42)31-14-8-22-45-31)38-33(39)26-11-6-12-28(32(26)34(38)40)37-20-18-36(19-21-37)25-9-4-3-5-10-25;1-21(2)33-15-17-34(18-16-33)25-9-5-8-23-29(25)31(37)35(30(23)36)24(22-12-13-26(40-3)27(20-22)41-4)10-6-14-32-43(38,39)28-11-7-19-42-28;1-7-33-16-18-34(19-17-33)24-11-8-10-22-27(24)29(37)35(28(22)36)23(12-9-15-32-30(38)41-31(2,3)4)21-13-14-25(39-5)26(20-21)40-6/h6,8,11-12,14-16,22-23,25,27,35H,3-5,7,9-10,13,17-21H2,1-2H3;5,7-9,11-13,19-21,24,32H,6,10,14-18H2,1-4H3;8,10-11,13-14,20,23H,7,9,12,15-19H2,1-6H3,(H,32,38)/t27-;24-;23-/m111/s1.
What are the key properties of tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide?
tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 1860.37 g/mol, XLogP of 14.20, 34 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]carbamate;N-[(4R)-4-[4-(4-cyclohexylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 158163825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).