6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine

C161H210F3N3O18S8 — CID 158604306

About 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine

6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine (PubChem CID 158604306) has the molecular formula C161H210F3N3O18S8 and a molecular weight of 2788.98 g/mol. Its IUPAC name is 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine.

Molecular Properties

• Compound Name: 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine
• PubChem CID: 158604306
• Molecular Formula: C161H210F3N3O18S8
• Molecular Weight: 2788.98 g/mol
• Exact Mass: 2786.33
• IUPAC Name: 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine
• SMILES: CC1[C@@H](C)O[C@@H](C)CN1c1ccc(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)cc1.Cc1c(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2c1CCC2.Cc1c(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2c1OCCO2.Cc1c(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2ncsc12.Cc1c(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)cccc1C(=O)NC(C)C.Cc1cc(C(F)(F)F)ccc1CCc1ccc(CS(=O)(=O)C(C)(C)C)cc1.Cc1ccc(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)c2c1CCCC2
• InChI: InChI=1S/C26H37NO3S.C24H33NO3S.C24H32O2S.C23H30O2S.C22H28O4S.C21H25F3O2S.C21H25NO2S2/c1-19-17-27(20(2)21(3)30-19)25-15-13-23(14-16-25)8-7-22-9-11-24(12-10-22)18-31(28,29)26(4,5)6;1-17(2)25-23(26)22-9-7-8-21(18(22)3)15-14-19-10-12-20(13-11-19)16-29(27,28)24(4,5)6;1-18-9-15-21(23-8-6-5-7-22(18)23)16-14-19-10-12-20(13-11-19)17-27(25,26)24(2,3)4;1-17-20(14-15-21-6-5-7-22(17)21)13-12-18-8-10-19(11-9-18)16-26(24,25)23(2,3)4;1-16-19(11-12-20-21(16)26-14-13-25-20)10-9-17-5-7-18(8-6-17)15-27(23,24)22(2,3)4;1-15-13-19(21(22,23)24)12-11-18(15)10-9-16-5-7-17(8-6-16)14-27(25,26)20(2,3)4;1-15-18(11-12-19-20(15)25-14-22-19)10-9-16-5-7-17(8-6-16)13-26(23,24)21(2,3)4/h9-16,19-21H,7-8,17-18H2,1-6H3;7-13,17H,14-16H2,1-6H3,(H,25,26);9-13,15H,5-8,14,16-17H2,1-4H3;8-11,14-15H,5-7,12-13,16H2,1-4H3;5-8,11-12H,9-10,13-15H2,1-4H3;5-8,11-13H,9-10,14H2,1-4H3;5-8,11-12,14H,9-10,13H2,1-4H3/t19-,20?,21+;;;;;;/m0....../s1
• InChIKey: HWAHZJVICAOWKK-FPIFNSNESA-N
• XLogP: 35.05
• TPSA: 311.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2788.98
LogP ≤ 5	35.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine?

The IUPAC name of 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine (CID 158604306) is 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine.

What is the SMILES notation for 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine?

The canonical SMILES for 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine is CC1[C@@H](C)O[C@@H](C)CN1c1ccc(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)cc1.Cc1c(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2c1CCC2.Cc1c(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2c1OCCO2.Cc1c(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2ncsc12.Cc1c(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)cccc1C(=O)NC(C)C.Cc1cc(C(F)(F)F)ccc1CCc1ccc(CS(=O)(=O)C(C)(C)C)cc1.Cc1ccc(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)c2c1CCCC2.

What is the InChIKey of 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine?

The InChIKey is HWAHZJVICAOWKK-FPIFNSNESA-N. The full InChI is InChI=1S/C26H37NO3S.C24H33NO3S.C24H32O2S.C23H30O2S.C22H28O4S.C21H25F3O2S.C21H25NO2S2/c1-19-17-27(20(2)21(3)30-19)25-15-13-23(14-16-25)8-7-22-9-11-24(12-10-22)18-31(28,29)26(4,5)6;1-17(2)25-23(26)22-9-7-8-21(18(22)3)15-14-19-10-12-20(13-11-19)16-29(27,28)24(4,5)6;1-18-9-15-21(23-8-6-5-7-22(18)23)16-14-19-10-12-20(13-11-19)17-27(25,26)24(2,3)4;1-17-20(14-15-21-6-5-7-22(17)21)13-12-18-8-10-19(11-9-18)16-26(24,25)23(2,3)4;1-16-19(11-12-20-21(16)26-14-13-25-20)10-9-17-5-7-18(8-6-17)15-27(23,24)22(2,3)4;1-15-13-19(21(22,23)24)12-11-18(15)10-9-16-5-7-17(8-6-16)14-27(25,26)20(2,3)4;1-15-18(11-12-19-20(15)25-14-22-19)10-9-16-5-7-17(8-6-16)13-26(23,24)21(2,3)4/h9-16,19-21H,7-8,17-18H2,1-6H3;7-13,17H,14-16H2,1-6H3,(H,25,26);9-13,15H,5-8,14,16-17H2,1-4H3;8-11,14-15H,5-7,12-13,16H2,1-4H3;5-8,11-12H,9-10,13-15H2,1-4H3;5-8,11-13H,9-10,14H2,1-4H3;5-8,11-12,14H,9-10,13H2,1-4H3/t19-,20?,21+;;;;;;/m0....../s1.

What are the key properties of 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine?

6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine has a molecular weight of 2788.98 g/mol, XLogP of 35.05, 38 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-7-methyl-1,3-benzothiazole;6-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-4-methyl-2,3-dihydro-1H-indene;3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-8-methyl-1,2,3,4-tetrahydronaphthalene;1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-2,3,6-trimethylmorpholine is sourced from PubChem (CID 158604306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).