2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione

C144H164ClN3O29S6 — CID 157420477

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1.CC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3c(c2)OCO3)cc1.CC(C)N1C(=O)c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2C1=O.Cc1c(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2c1OCO2.Cc1cc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)cc2c1OCO2.Cc1cc(CS(=O)(=O)C(C)(C)C)ccc1C(=O)Cc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C31H36ClNO4S.C27H31NO5S.C24H27NO5S.2C21H24O5S.C20H22O5S/c1-22-19-24(21-38(36,37)30(2,3)4)7-14-28(22)29(34)20-23-5-12-27(13-6-23)33-17-15-31(35,16-18-33)25-8-10-26(32)11-9-25;1-27(2,3)34(32,33)17-18-9-12-20(13-10-18)24(29)16-19-11-14-22-23(15-19)26(31)28(25(22)30)21-7-5-4-6-8-21;1-15(2)25-22(27)19-11-8-17(12-20(19)23(25)28)13-21(26)18-9-6-16(7-10-18)14-31(29,30)24(3,4)5;1-14-9-16(11-19-20(14)26-13-25-19)10-18(22)17-7-5-15(6-8-17)12-27(23,24)21(2,3)4;1-14-17(9-10-19-20(14)26-13-25-19)11-18(22)16-7-5-15(6-8-16)12-27(23,24)21(2,3)4;1-20(2,3)26(22,23)12-14-4-7-16(8-5-14)17(21)10-15-6-9-18-19(11-15)25-13-24-18/h5-14,19,35H,15-18,20-21H2,1-4H3;9-15,21H,4-8,16-17H2,1-3H3;6-12,15H,13-14H2,1-5H3;5-9,11H,10,12-13H2,1-4H3;5-10H,11-13H2,1-4H3;4-9,11H,10,12-13H2,1-3H3
InChIKeyBPIPAPRFXVAKNU-UHFFFAOYSA-N
MW2628.74 g/mol
LogP26.14
Rot. Bonds34

About 2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione

2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione (PubChem CID 157420477) has the molecular formula C144H164ClN3O29S6 and a molecular weight of 2628.74 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione
PubChem CID157420477
Molecular FormulaC144H164ClN3O29S6
Molecular Weight2628.74 g/mol
Exact Mass2625.95
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1.CC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3c(c2)OCO3)cc1.CC(C)N1C(=O)c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2C1=O.Cc1c(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2c1OCO2.Cc1cc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)cc2c1OCO2.Cc1cc(CS(=O)(=O)C(C)(C)C)ccc1C(=O)Cc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C31H36ClNO4S.C27H31NO5S.C24H27NO5S.2C21H24O5S.C20H22O5S/c1-22-19-24(21-38(36,37)30(2,3)4)7-14-28(22)29(34)20-23-5-12-27(13-6-23)33-17-15-31(35,16-18-33)25-8-10-26(32)11-9-25;1-27(2,3)34(32,33)17-18-9-12-20(13-10-18)24(29)16-19-11-14-22-23(15-19)26(31)28(25(22)30)21-7-5-4-6-8-21;1-15(2)25-22(27)19-11-8-17(12-20(19)23(25)28)13-21(26)18-9-6-16(7-10-18)14-31(29,30)24(3,4)5;1-14-9-16(11-19-20(14)26-13-25-19)10-18(22)17-7-5-15(6-8-17)12-27(23,24)21(2,3)4;1-14-17(9-10-19-20(14)26-13-25-19)11-18(22)16-7-5-15(6-8-16)12-27(23,24)21(2,3)4;1-20(2,3)26(22,23)12-14-4-7-16(8-5-14)17(21)10-15-6-9-18-19(11-15)25-13-24-18/h5-14,19,35H,15-18,20-21H2,1-4H3;9-15,21H,4-8,16-17H2,1-3H3;6-12,15H,13-14H2,1-5H3;5-9,11H,10,12-13H2,1-4H3;5-10H,11-13H2,1-4H3;4-9,11H,10,12-13H2,1-3H3
InChIKeyBPIPAPRFXVAKNU-UHFFFAOYSA-N
XLogP26.14
TPSA460.87 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002628.74
LogP ≤ 526.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione (CID 157420477) is 2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione is CC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1.CC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3c(c2)OCO3)cc1.CC(C)N1C(=O)c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2C1=O.Cc1c(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2c1OCO2.Cc1cc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)cc2c1OCO2.Cc1cc(CS(=O)(=O)C(C)(C)C)ccc1C(=O)Cc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione?
The InChIKey is BPIPAPRFXVAKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClNO4S.C27H31NO5S.C24H27NO5S.2C21H24O5S.C20H22O5S/c1-22-19-24(21-38(36,37)30(2,3)4)7-14-28(22)29(34)20-23-5-12-27(13-6-23)33-17-15-31(35,16-18-33)25-8-10-26(32)11-9-25;1-27(2,3)34(32,33)17-18-9-12-20(13-10-18)24(29)16-19-11-14-22-23(15-19)26(31)28(25(22)30)21-7-5-4-6-8-21;1-15(2)25-22(27)19-11-8-17(12-20(19)23(25)28)13-21(26)18-9-6-16(7-10-18)14-31(29,30)24(3,4)5;1-14-9-16(11-19-20(14)26-13-25-19)10-18(22)17-7-5-15(6-8-17)12-27(23,24)21(2,3)4;1-14-17(9-10-19-20(14)26-13-25-19)11-18(22)16-7-5-15(6-8-16)12-27(23,24)21(2,3)4;1-20(2,3)26(22,23)12-14-4-7-16(8-5-14)17(21)10-15-6-9-18-19(11-15)25-13-24-18/h5-14,19,35H,15-18,20-21H2,1-4H3;9-15,21H,4-8,16-17H2,1-3H3;6-12,15H,13-14H2,1-5H3;5-9,11H,10,12-13H2,1-4H3;5-10H,11-13H2,1-4H3;4-9,11H,10,12-13H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione?
2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione has a molecular weight of 2628.74 g/mol, XLogP of 26.14, 34 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-(tert-butylsulfonylmethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)-2-methylphenyl]-2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-1,3-benzodioxol-5-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-cyclohexylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-propan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 157420477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).