N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate

C77H83N9O15S4 — CID 158919720

IUPACN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCCCC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN([C@H](C)c4ccccc4)CC3)c2C1=O.COc1ccc(C(CCCNS(=O)(=O)c2ccc(-c3ccon3)s2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C39H41N5O7S2.C38H42N4O8S2/c1-26(27-9-5-4-6-10-27)42-20-22-43(23-21-42)32-12-7-11-29-37(32)39(46)44(38(29)45)31(28-14-15-33(49-2)34(25-28)50-3)13-8-19-40-53(47,48)36-17-16-35(52-36)30-18-24-51-41-30;1-25(26-10-6-5-7-11-26)40-19-21-41(22-20-40)30-13-8-12-28-34(30)37(44)42(36(28)43)29(27-15-16-31(48-2)32(24-27)49-3)14-9-18-39-52(46,47)33-17-23-51-35(33)38(45)50-4/h4-7,9-12,14-18,24-26,31,40H,8,13,19-23H2,1-3H3;5-8,10-13,15-17,23-25,29,39H,9,14,18-22H2,1-4H3/t26-,31?;25-,29?/m11/s1
InChIKeyJHRJLAXAJGECAK-HGHIUWORSA-N
MW1502.83 g/mol
LogP11.93
Rot. Bonds28

About N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate

N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 158919720) has the molecular formula C77H83N9O15S4 and a molecular weight of 1502.83 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID158919720
Molecular FormulaC77H83N9O15S4
Molecular Weight1502.83 g/mol
Exact Mass1501.49
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCCCC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN([C@H](C)c4ccccc4)CC3)c2C1=O.COc1ccc(C(CCCNS(=O)(=O)c2ccc(-c3ccon3)s2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C39H41N5O7S2.C38H42N4O8S2/c1-26(27-9-5-4-6-10-27)42-20-22-43(23-21-42)32-12-7-11-29-37(32)39(46)44(38(29)45)31(28-14-15-33(49-2)34(25-28)50-3)13-8-19-40-53(47,48)36-17-16-35(52-36)30-18-24-51-41-30;1-25(26-10-6-5-7-11-26)40-19-21-41(22-20-40)30-13-8-12-28-34(30)37(44)42(36(28)43)29(27-15-16-31(48-2)32(24-27)49-3)14-9-18-39-52(46,47)33-17-23-51-35(33)38(45)50-4/h4-7,9-12,14-18,24-26,31,40H,8,13,19-23H2,1-3H3;5-8,10-13,15-17,23-25,29,39H,9,14,18-22H2,1-4H3/t26-,31?;25-,29?/m11/s1
InChIKeyJHRJLAXAJGECAK-HGHIUWORSA-N
XLogP11.93
TPSA269.31 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001502.83
LogP ≤ 511.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate with MolForge

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Related Compounds

N-[(4R)-4-[4-(4-cyclopentylpiperazin-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-prop-2-enylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
CID 158608091
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-prop-2-enylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
CID 161751271
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 23628013
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[6-methyl-1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3-methyl-1,2-oxazole-4-sulfonamide
CID 67140585
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 74071787
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[6-methyl-1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-3-methyl-1,2-oxazole-4-sulfonamide
CID 123395978
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
CID 157360477
2-[(1R)-4-(2,3-dihydro-1H-pyrrol-5-ylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;N'-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]ethanimidamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide
CID 157397637
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide
CID 158131352
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
2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
CID 158562191
N-[(4S)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;1-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3-thiophen-2-ylurea
CID 159057141

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate (CID 158919720) is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCCCC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN([C@H](C)c4ccccc4)CC3)c2C1=O.COc1ccc(C(CCCNS(=O)(=O)c2ccc(-c3ccon3)s2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is JHRJLAXAJGECAK-HGHIUWORSA-N. The full InChI is InChI=1S/C39H41N5O7S2.C38H42N4O8S2/c1-26(27-9-5-4-6-10-27)42-20-22-43(23-21-42)32-12-7-11-29-37(32)39(46)44(38(29)45)31(28-14-15-33(49-2)34(25-28)50-3)13-8-19-40-53(47,48)36-17-16-35(52-36)30-18-24-51-41-30;1-25(26-10-6-5-7-11-26)40-19-21-41(22-20-40)30-13-8-12-28-34(30)37(44)42(36(28)43)29(27-15-16-31(48-2)32(24-27)49-3)14-9-18-39-52(46,47)33-17-23-51-35(33)38(45)50-4/h4-7,9-12,14-18,24-26,31,40H,8,13,19-23H2,1-3H3;5-8,10-13,15-17,23-25,29,39H,9,14,18-22H2,1-4H3/t26-,31?;25-,29?/m11/s1.
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate?
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 1502.83 g/mol, XLogP of 11.93, 28 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide;methyl 3-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 158919720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).