6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide

C136H211F3N4O20S10 — CID 158595395

About 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide

6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide (PubChem CID 158595395) has the molecular formula C136H211F3N4O20S10 and a molecular weight of 2599.86 g/mol. Its IUPAC name is 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide
• PubChem CID: 158595395
• Molecular Formula: C136H211F3N4O20S10
• Molecular Weight: 2599.86 g/mol
• Exact Mass: 2597.28
• IUPAC Name: 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide
• SMILES: CC(C)(C)S(=O)(=O)CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(Cc2ccncc2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc2ncsc2c1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc2ocnc2c1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc2sccc2c1.COc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)cc(OC)c1OC.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C23H33NO2S.C20H34O5S.C19H29F3O2S.C19H33NO4S2.C19H28O2S2.C18H27NO3S.C18H27NO2S2/c1-23(2,3)27(25,26)18-8-6-4-5-7-9-20-10-12-21(13-11-20)19-22-14-16-24-17-15-22;1-20(2,3)26(21,22)13-11-9-7-8-10-12-16-14-17(23-4)19(25-6)18(15-16)24-5;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;1-19(2,3)25(21,22)16-10-8-6-4-5-7-9-11-17-12-14-18(15-13-17)26(20,23)24;1-19(2,3)23(20,21)14-8-6-4-5-7-9-16-10-11-18-17(15-16)12-13-22-18;1-18(2,3)23(20,21)12-8-6-4-5-7-9-15-10-11-17-16(13-15)19-14-22-17;1-18(2,3)23(20,21)12-8-6-4-5-7-9-15-10-11-16-17(13-15)22-14-19-16/h10-17H,4-9,18-19H2,1-3H3;14-15H,7-13H2,1-6H3;11-12,14H,5-10,13H2,1-4H3;12-15H,4-11,16H2,1-3H3,(H2,20,23,24);10-13,15H,4-9,14H2,1-3H3;2*10-11,13-14H,4-9,12H2,1-3H3
• InChIKey: HUYRCQOTJXQZHT-UHFFFAOYSA-N
• XLogP: 34.48
• TPSA: 378.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 64
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2599.86
LogP ≤ 5	34.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide?

The IUPAC name of 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide (CID 158595395) is 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide.

What is the SMILES notation for 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide?

The canonical SMILES for 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide is CC(C)(C)S(=O)(=O)CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(Cc2ccncc2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc2ncsc2c1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc2ocnc2c1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc2sccc2c1.COc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)cc(OC)c1OC.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)(C)C.

What is the InChIKey of 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide?

The InChIKey is HUYRCQOTJXQZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2S.C20H34O5S.C19H29F3O2S.C19H33NO4S2.C19H28O2S2.C18H27NO3S.C18H27NO2S2/c1-23(2,3)27(25,26)18-8-6-4-5-7-9-20-10-12-21(13-11-20)19-22-14-16-24-17-15-22;1-20(2,3)26(21,22)13-11-9-7-8-10-12-16-14-17(23-4)19(25-6)18(15-16)24-5;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;1-19(2,3)25(21,22)16-10-8-6-4-5-7-9-11-17-12-14-18(15-13-17)26(20,23)24;1-19(2,3)23(20,21)14-8-6-4-5-7-9-16-10-11-18-17(15-16)12-13-22-18;1-18(2,3)23(20,21)12-8-6-4-5-7-9-15-10-11-17-16(13-15)19-14-22-17;1-18(2,3)23(20,21)12-8-6-4-5-7-9-15-10-11-16-17(13-15)22-14-19-16/h10-17H,4-9,18-19H2,1-3H3;14-15H,7-13H2,1-6H3;11-12,14H,5-10,13H2,1-4H3;12-15H,4-11,16H2,1-3H3,(H2,20,23,24);10-13,15H,4-9,14H2,1-3H3;2*10-11,13-14H,4-9,12H2,1-3H3.

What are the key properties of 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide?

6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide has a molecular weight of 2599.86 g/mol, XLogP of 34.48, 64 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(7-tert-butylsulfonylheptyl)-1,3-benzothiazole;5-(7-tert-butylsulfonylheptyl)-1-benzothiophene;5-(7-tert-butylsulfonylheptyl)-1,3-benzoxazole;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;4-[[4-(7-tert-butylsulfonylheptyl)phenyl]methyl]pyridine;5-(7-tert-butylsulfonylheptyl)-1,2,3-trimethoxybenzene;4-(9-tert-butylsulfonylnonyl)benzenesulfonamide is sourced from PubChem (CID 158595395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).