4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine

C156H191F3N4O20S7 — CID 160856343

IUPAC4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2ccc(C#N)cc2)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2cccc(N3CCOCC3)c2)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2cccc(N3C[C@@H](C)O[C@@H](C)C3)c2)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2ccccc2)cc1.CC1CC(Oc2ccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)CC(C)O1.Cc1ccc(CCc2ccc(CS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C28H26F3NO4S.C26H36O4S.C24H33NO3S.C22H29NO3S.C19H21NO2S.C19H24O2S.C18H22O2S/c1-27(2,3)37(35,36)17-20-8-5-18(6-9-20)4-7-19-10-15-23-24(16-19)26(34)32(25(23)33)22-13-11-21(12-14-22)28(29,30)31;1-19-16-25(17-20(2)29-19)30-24-14-12-22(13-15-24)7-6-21-8-10-23(11-9-21)18-31(27,28)26(3,4)5;1-18(2)29(26,27)17-23-12-9-21(10-13-23)8-11-22-6-5-7-24(14-22)25-15-19(3)28-20(4)16-25;1-18(2)27(24,25)17-21-10-7-19(8-11-21)6-9-20-4-3-5-22(16-20)23-12-14-26-15-13-23;1-15(2)23(21,22)14-19-11-7-17(8-12-19)4-3-16-5-9-18(13-20)10-6-16;1-15(2)22(20,21)14-19-12-10-18(11-13-19)9-8-17-6-4-16(3)5-7-17;1-15(2)21(19,20)14-18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h5-6,8-16H,4,7,17H2,1-3H3;8-15,19-20,25H,6-7,16-18H2,1-5H3;5-7,9-10,12-14,18-20H,8,11,15-17H2,1-4H3;3-5,7-8,10-11,16,18H,6,9,12-15,17H2,1-2H3;5-12,15H,3-4,14H2,1-2H3;4-7,10-13,15H,8-9,14H2,1-3H3;3-7,10-13,15H,8-9,14H2,1-2H3/t;;19-,20+;;;;
InChIKeySJXHNMWSMPOCJJ-MYIYLAKKSA-N
MW2723.71 g/mol
LogP31.13
Rot. Bonds45

About 4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine

4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine (PubChem CID 160856343) has the molecular formula C156H191F3N4O20S7 and a molecular weight of 2723.71 g/mol. Its IUPAC name is 4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine
PubChem CID160856343
Molecular FormulaC156H191F3N4O20S7
Molecular Weight2723.71 g/mol
Exact Mass2721.20
IUPAC Name4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2ccc(C#N)cc2)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2cccc(N3CCOCC3)c2)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2cccc(N3C[C@@H](C)O[C@@H](C)C3)c2)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2ccccc2)cc1.CC1CC(Oc2ccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)CC(C)O1.Cc1ccc(CCc2ccc(CS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C28H26F3NO4S.C26H36O4S.C24H33NO3S.C22H29NO3S.C19H21NO2S.C19H24O2S.C18H22O2S/c1-27(2,3)37(35,36)17-20-8-5-18(6-9-20)4-7-19-10-15-23-24(16-19)26(34)32(25(23)33)22-13-11-21(12-14-22)28(29,30)31;1-19-16-25(17-20(2)29-19)30-24-14-12-22(13-15-24)7-6-21-8-10-23(11-9-21)18-31(27,28)26(3,4)5;1-18(2)29(26,27)17-23-12-9-21(10-13-23)8-11-22-6-5-7-24(14-22)25-15-19(3)28-20(4)16-25;1-18(2)27(24,25)17-21-10-7-19(8-11-21)6-9-20-4-3-5-22(16-20)23-12-14-26-15-13-23;1-15(2)23(21,22)14-19-11-7-17(8-12-19)4-3-16-5-9-18(13-20)10-6-16;1-15(2)22(20,21)14-19-12-10-18(11-13-19)9-8-17-6-4-16(3)5-7-17;1-15(2)21(19,20)14-18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h5-6,8-16H,4,7,17H2,1-3H3;8-15,19-20,25H,6-7,16-18H2,1-5H3;5-7,9-10,12-14,18-20H,8,11,15-17H2,1-4H3;3-5,7-8,10-11,16,18H,6,9,12-15,17H2,1-2H3;5-12,15H,3-4,14H2,1-2H3;4-7,10-13,15H,8-9,14H2,1-3H3;3-7,10-13,15H,8-9,14H2,1-2H3/t;;19-,20+;;;;
InChIKeySJXHNMWSMPOCJJ-MYIYLAKKSA-N
XLogP31.13
TPSA343.55 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds45
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002723.71
LogP ≤ 531.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine?
The IUPAC name of 4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine (CID 160856343) is 4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine is CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2ccc(C#N)cc2)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2cccc(N3CCOCC3)c2)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2cccc(N3C[C@@H](C)O[C@@H](C)C3)c2)cc1.CC(C)S(=O)(=O)Cc1ccc(CCc2ccccc2)cc1.CC1CC(Oc2ccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)CC(C)O1.Cc1ccc(CCc2ccc(CS(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine?
The InChIKey is SJXHNMWSMPOCJJ-MYIYLAKKSA-N. The full InChI is InChI=1S/C28H26F3NO4S.C26H36O4S.C24H33NO3S.C22H29NO3S.C19H21NO2S.C19H24O2S.C18H22O2S/c1-27(2,3)37(35,36)17-20-8-5-18(6-9-20)4-7-19-10-15-23-24(16-19)26(34)32(25(23)33)22-13-11-21(12-14-22)28(29,30)31;1-19-16-25(17-20(2)29-19)30-24-14-12-22(13-15-24)7-6-21-8-10-23(11-9-21)18-31(27,28)26(3,4)5;1-18(2)29(26,27)17-23-12-9-21(10-13-23)8-11-22-6-5-7-24(14-22)25-15-19(3)28-20(4)16-25;1-18(2)27(24,25)17-21-10-7-19(8-11-21)6-9-20-4-3-5-22(16-20)23-12-14-26-15-13-23;1-15(2)23(21,22)14-19-11-7-17(8-12-19)4-3-16-5-9-18(13-20)10-6-16;1-15(2)22(20,21)14-19-12-10-18(11-13-19)9-8-17-6-4-16(3)5-7-17;1-15(2)21(19,20)14-18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h5-6,8-16H,4,7,17H2,1-3H3;8-15,19-20,25H,6-7,16-18H2,1-5H3;5-7,9-10,12-14,18-20H,8,11,15-17H2,1-4H3;3-5,7-8,10-11,16,18H,6,9,12-15,17H2,1-2H3;5-12,15H,3-4,14H2,1-2H3;4-7,10-13,15H,8-9,14H2,1-3H3;3-7,10-13,15H,8-9,14H2,1-2H3/t;;19-,20+;;;;.
What are the key properties of 4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine?
4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine has a molecular weight of 2723.71 g/mol, XLogP of 31.13, 45 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenoxy]-2,6-dimethyloxane;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;(2S,6R)-2,6-dimethyl-4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine;1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene;1-(2-phenylethyl)-4-(propan-2-ylsulfonylmethyl)benzene;4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzonitrile;4-[3-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]morpholine is sourced from PubChem (CID 160856343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).