2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)

C135H210ClN8O21S8-5 — CID 159763470

IUPAC2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2ncccn2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ncncn2)CC1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCC(CCc2ccc3scnc3c2)CC1.CCCCCCCc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1.CCCCCCCc1ccc2c(c1)C(=O)N(C)C2=O.CCCCCCCc1ccc2c(c1)OCO2.CCCCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H32ClNO.C17H28N2O2S.C16H27N3O2S.C16H21NO2.C16H21NS.2C14H20O2.3C4H10O2S.2C3H8O2S/c1-2-3-4-5-6-7-20-8-14-23(15-9-20)26-18-16-24(27,17-19-26)21-10-12-22(25)13-11-21;1-17(2,3)22(20,21)13-15-7-5-14(6-8-15)9-10-16-18-11-4-12-19-16;1-16(2,3)22(20,21)10-14-6-4-13(5-7-14)8-9-15-18-11-17-12-19-15;1-3-4-5-6-7-8-12-9-10-13-14(11-12)16(19)17(2)15(13)18;1-12-2-4-13(5-3-12)6-7-14-8-9-16-15(10-14)17-11-18-16;2*1-2-3-4-5-6-7-12-8-9-13-14(10-12)16-11-15-13;3*1-4(2,3)7(5)6;2*1-3(2)6(4)5/h8-15,27H,2-7,16-19H2,1H3;4,11-12,14-15H,5-10,13H2,1-3H3;11-14H,4-10H2,1-3H3;9-11H,3-8H2,1-2H3;8-13H,2-7H2,1H3;2*8-10H,2-7,11H2,1H3;3*1-3H3,(H,5,6);2*3H,1-2H3,(H,4,5)/p-5
InChIKeyXZWAWZIZPUXKGX-UHFFFAOYSA-I
MW2573.19 g/mol
LogP31.47
Rot. Bonds41

About 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)

2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) (PubChem CID 159763470) has the molecular formula C135H210ClN8O21S8-5 and a molecular weight of 2573.19 g/mol. Its IUPAC name is 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate).

Molecular Properties

Compound Name2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)
PubChem CID159763470
Molecular FormulaC135H210ClN8O21S8-5
Molecular Weight2573.19 g/mol
Exact Mass2570.31
IUPAC Name2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2ncccn2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ncncn2)CC1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCC(CCc2ccc3scnc3c2)CC1.CCCCCCCc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1.CCCCCCCc1ccc2c(c1)C(=O)N(C)C2=O.CCCCCCCc1ccc2c(c1)OCO2.CCCCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H32ClNO.C17H28N2O2S.C16H27N3O2S.C16H21NO2.C16H21NS.2C14H20O2.3C4H10O2S.2C3H8O2S/c1-2-3-4-5-6-7-20-8-14-23(15-9-20)26-18-16-24(27,17-19-26)21-10-12-22(25)13-11-21;1-17(2,3)22(20,21)13-15-7-5-14(6-8-15)9-10-16-18-11-4-12-19-16;1-16(2,3)22(20,21)10-14-6-4-13(5-7-14)8-9-15-18-11-17-12-19-15;1-3-4-5-6-7-8-12-9-10-13-14(11-12)16(19)17(2)15(13)18;1-12-2-4-13(5-3-12)6-7-14-8-9-16-15(10-14)17-11-18-16;2*1-2-3-4-5-6-7-12-8-9-13-14(10-12)16-11-15-13;3*1-4(2,3)7(5)6;2*1-3(2)6(4)5/h8-15,27H,2-7,16-19H2,1H3;4,11-12,14-15H,5-10,13H2,1-3H3;11-14H,4-10H2,1-3H3;9-11H,3-8H2,1-2H3;8-13H,2-7H2,1H3;2*8-10H,2-7,11H2,1H3;3*1-3H3,(H,5,6);2*3H,1-2H3,(H,4,5)/p-5
InChIKeyXZWAWZIZPUXKGX-UHFFFAOYSA-I
XLogP31.47
TPSA444.04 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds41
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002573.19
LogP ≤ 531.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)?
The IUPAC name of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) (CID 159763470) is 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate).
What is the SMILES notation for 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)?
The canonical SMILES for 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) is CC(C)(C)S(=O)(=O)CC1CCC(CCc2ncccn2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ncncn2)CC1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCC(CCc2ccc3scnc3c2)CC1.CCCCCCCc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1.CCCCCCCc1ccc2c(c1)C(=O)N(C)C2=O.CCCCCCCc1ccc2c(c1)OCO2.CCCCCCCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)?
The InChIKey is XZWAWZIZPUXKGX-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H32ClNO.C17H28N2O2S.C16H27N3O2S.C16H21NO2.C16H21NS.2C14H20O2.3C4H10O2S.2C3H8O2S/c1-2-3-4-5-6-7-20-8-14-23(15-9-20)26-18-16-24(27,17-19-26)21-10-12-22(25)13-11-21;1-17(2,3)22(20,21)13-15-7-5-14(6-8-15)9-10-16-18-11-4-12-19-16;1-16(2,3)22(20,21)10-14-6-4-13(5-7-14)8-9-15-18-11-17-12-19-15;1-3-4-5-6-7-8-12-9-10-13-14(11-12)16(19)17(2)15(13)18;1-12-2-4-13(5-3-12)6-7-14-8-9-16-15(10-14)17-11-18-16;2*1-2-3-4-5-6-7-12-8-9-13-14(10-12)16-11-15-13;3*1-4(2,3)7(5)6;2*1-3(2)6(4)5/h8-15,27H,2-7,16-19H2,1H3;4,11-12,14-15H,5-10,13H2,1-3H3;11-14H,4-10H2,1-3H3;9-11H,3-8H2,1-2H3;8-13H,2-7H2,1H3;2*8-10H,2-7,11H2,1H3;3*1-3H3,(H,5,6);2*3H,1-2H3,(H,4,5)/p-5.
What are the key properties of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)?
2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) has a molecular weight of 2573.19 g/mol, XLogP of 31.47, 41 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) is sourced from PubChem (CID 159763470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).