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

C146H236F3N3O18S8 — CID 158115980

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

6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 158115980) has the molecular formula C146H236F3N3O18S8 and a molecular weight of 2635.03 g/mol. Its IUPAC name is 6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 158115980
• Molecular Formula: C146H236F3N3O18S8
• Molecular Weight: 2635.03 g/mol
• Exact Mass: 2632.54
• IUPAC Name: 6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CC(C)(C)S(=O)(=O)CCCCCCCc1cccc2c1CCCC2.CC1[C@@H](C)O[C@@H](C)CN1c1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1CCC2.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1OCCO2.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2ncsc12.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)cccc1C(=O)NC(C)C.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C24H41NO3S.C22H37NO3S.2C21H34O2S.C20H32O4S.C19H29F3O2S.C19H29NO2S2/c1-19-18-25(20(2)21(3)28-19)23-15-13-22(14-16-23)12-10-8-7-9-11-17-29(26,27)24(4,5)6;1-17(2)23-21(24)20-15-12-14-19(18(20)3)13-10-8-7-9-11-16-27(25,26)22(4,5)6;1-17-18(14-15-19-12-10-13-20(17)19)11-8-6-5-7-9-16-24(22,23)21(2,3)4;1-21(2,3)24(22,23)17-10-6-4-5-7-12-18-14-11-15-19-13-8-9-16-20(18)19;1-16-17(11-12-18-19(16)24-14-13-23-18)10-8-6-5-7-9-15-25(21,22)20(2,3)4;1-15-14-17(19(20,21)22)12-11-16(15)10-8-6-5-7-9-13-25(23,24)18(2,3)4;1-15-16(11-12-17-18(15)23-14-20-17)10-8-6-5-7-9-13-24(21,22)19(2,3)4/h13-16,19-21H,7-12,17-18H2,1-6H3;12,14-15,17H,7-11,13,16H2,1-6H3,(H,23,24);14-15H,5-13,16H2,1-4H3;11,14-15H,4-10,12-13,16-17H2,1-3H3;11-12H,5-10,13-15H2,1-4H3;11-12,14H,5-10,13H2,1-4H3;11-12,14H,5-10,13H2,1-4H3/t19-,20?,21+;;;;;;/m0....../s1
• InChIKey: FQZUEKGXCKPYTK-FPIFNSNESA-N
• XLogP: 36.20
• TPSA: 311.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 59
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2635.03
LogP ≤ 5	36.20
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene (CID 158115980) is 6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene is CC(C)(C)S(=O)(=O)CCCCCCCc1cccc2c1CCCC2.CC1[C@@H](C)O[C@@H](C)CN1c1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1CCC2.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2c1OCCO2.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)ccc2ncsc12.Cc1c(CCCCCCCS(=O)(=O)C(C)(C)C)cccc1C(=O)NC(C)C.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)(C)C.

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

The InChIKey is FQZUEKGXCKPYTK-FPIFNSNESA-N. The full InChI is InChI=1S/C24H41NO3S.C22H37NO3S.2C21H34O2S.C20H32O4S.C19H29F3O2S.C19H29NO2S2/c1-19-18-25(20(2)21(3)28-19)23-15-13-22(14-16-23)12-10-8-7-9-11-17-29(26,27)24(4,5)6;1-17(2)23-21(24)20-15-12-14-19(18(20)3)13-10-8-7-9-11-16-27(25,26)22(4,5)6;1-17-18(14-15-19-12-10-13-20(17)19)11-8-6-5-7-9-16-24(22,23)21(2,3)4;1-21(2,3)24(22,23)17-10-6-4-5-7-12-18-14-11-15-19-13-8-9-16-20(18)19;1-16-17(11-12-18-19(16)24-14-13-23-18)10-8-6-5-7-9-15-25(21,22)20(2,3)4;1-15-14-17(19(20,21)22)12-11-16(15)10-8-6-5-7-9-13-25(23,24)18(2,3)4;1-15-16(11-12-17-18(15)23-14-20-17)10-8-6-5-7-9-13-24(21,22)19(2,3)4/h13-16,19-21H,7-12,17-18H2,1-6H3;12,14-15,17H,7-11,13,16H2,1-6H3,(H,23,24);14-15H,5-13,16H2,1-4H3;11,14-15H,4-10,12-13,16-17H2,1-3H3;11-12H,5-10,13-15H2,1-4H3;11-12,14H,5-10,13H2,1-4H3;11-12,14H,5-10,13H2,1-4H3/t19-,20?,21+;;;;;;/m0....../s1.

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

6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 2635.03 g/mol, XLogP of 36.20, 59 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(7-tert-butylsulfonylheptyl)-7-methyl-1,3-benzothiazole;6-(7-tert-butylsulfonylheptyl)-5-methyl-2,3-dihydro-1,4-benzodioxine;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-2-methyl-N-propan-2-ylbenzamide;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 158115980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).