1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone

C139H168F6N2O21S7 — CID 158426769

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone (PubChem CID 158426769) has the molecular formula C139H168F6N2O21S7 and a molecular weight of 2541.32 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone
• PubChem CID: 158426769
• Molecular Formula: C139H168F6N2O21S7
• Molecular Weight: 2541.32 g/mol
• Exact Mass: 2539.01
• IUPAC Name: 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone
• SMILES: CC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1.CC1COc2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2O1.CC1c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2C(C)C1C.Cc1c(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc(C(F)(F)F)c1C.Cc1cc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)c(C)c2scnc12.Cc1cc(N2C[C@H](C)O[C@H](C)C2C)c(C)cc1CC(=O)c1ccc(CS(=O)(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C28H39NO4S.C25H32O3S.C22H25F3O3S.C22H25NO3S2.C22H26O5S.C20H21F3O3S/c1-18-14-26(29-16-20(3)33-22(5)21(29)4)19(2)13-25(18)15-27(30)24-11-9-23(10-12-24)17-34(31,32)28(6,7)8;1-16-17(2)22-12-9-20(13-23(22)18(16)3)14-24(26)21-10-7-19(8-11-21)15-29(27,28)25(4,5)6;1-14-15(2)19(22(23,24)25)11-10-18(14)12-20(26)17-8-6-16(7-9-17)13-29(27,28)21(3,4)5;1-14-10-18(15(2)21-20(14)23-13-27-21)11-19(24)17-8-6-16(7-9-17)12-28(25,26)22(3,4)5;1-15-13-26-20-10-7-17(12-21(20)27-15)11-19(23)18-8-5-16(6-9-18)14-28(24,25)22(2,3)4;1-19(2,3)27(25,26)13-14-7-9-16(10-8-14)18(24)12-15-5-4-6-17(11-15)20(21,22)23/h9-14,20-22H,15-17H2,1-8H3;7-13,16-18H,14-15H2,1-6H3;6-11H,12-13H2,1-5H3;6-10,13H,11-12H2,1-5H3;5-10,12,15H,11,13-14H2,1-4H3;4-11H,12-13H2,1-3H3/t20-,21?,22+;;;;;/m0...../s1
• InChIKey: HBDKKCUOQHGDER-JAUPZHLYSA-N
• XLogP: 30.47
• TPSA: 351.08 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2541.32
LogP ≤ 5	30.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone?

The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone (CID 158426769) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone.

What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone?

The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone is CC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1.CC1COc2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2O1.CC1c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2C(C)C1C.Cc1c(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc(C(F)(F)F)c1C.Cc1cc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)c(C)c2scnc12.Cc1cc(N2C[C@H](C)O[C@H](C)C2C)c(C)cc1CC(=O)c1ccc(CS(=O)(=O)C(C)(C)C)cc1.

What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone?

The InChIKey is HBDKKCUOQHGDER-JAUPZHLYSA-N. The full InChI is InChI=1S/C28H39NO4S.C25H32O3S.C22H25F3O3S.C22H25NO3S2.C22H26O5S.C20H21F3O3S/c1-18-14-26(29-16-20(3)33-22(5)21(29)4)19(2)13-25(18)15-27(30)24-11-9-23(10-12-24)17-34(31,32)28(6,7)8;1-16-17(2)22-12-9-20(13-23(22)18(16)3)14-24(26)21-10-7-19(8-11-21)15-29(27,28)25(4,5)6;1-14-15(2)19(22(23,24)25)11-10-18(14)12-20(26)17-8-6-16(7-9-17)13-29(27,28)21(3,4)5;1-14-10-18(15(2)21-20(14)23-13-27-21)11-19(24)17-8-6-16(7-9-17)12-28(25,26)22(3,4)5;1-15-13-26-20-10-7-17(12-21(20)27-15)11-19(23)18-8-5-16(6-9-18)14-28(24,25)22(2,3)4;1-19(2,3)27(25,26)13-14-7-9-16(10-8-14)18(24)12-15-5-4-6-17(11-15)20(21,22)23/h9-14,20-22H,15-17H2,1-8H3;7-13,16-18H,14-15H2,1-6H3;6-11H,12-13H2,1-5H3;6-10,13H,11-12H2,1-5H3;5-10,12,15H,11,13-14H2,1-4H3;4-11H,12-13H2,1-3H3/t20-,21?,22+;;;;;/m0...../s1.

What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone?

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone has a molecular weight of 2541.32 g/mol, XLogP of 30.47, 31 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4,7-dimethyl-1,3-benzothiazol-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,3-dimethyl-4-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(1,2,3-trimethyl-2,3-dihydro-1H-inden-5-yl)ethanone is sourced from PubChem (CID 158426769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).