1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one

C161H238F4N10O33S13 — CID 159275999

About 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one

1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one (PubChem CID 159275999) has the molecular formula C161H238F4N10O33S13 and a molecular weight of 3334.57 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one
• PubChem CID: 159275999
• Molecular Formula: C161H238F4N10O33S13
• Molecular Weight: 3334.57 g/mol
• Exact Mass: 3331.36
• IUPAC Name: 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one
• SMILES: CC(C)(C)S(=O)(=O)CCCCCC(=O)CCCc1ccc(S(N)(=O)=O)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2ocnc2c1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2sccc2c1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2scnc2c1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ncccn1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ncncn1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1nnc(-c2ccc(F)cc2)s1.COc1cc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc(OC)c1OC.Cc1cc(C(F)(F)F)ccc1CC(=O)CCCCCS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C20H32O6S.C19H27F3O3S.C19H25FN2O3S2.C19H31NO5S2.C19H26O3S2.C18H25NO4S.C18H25NO3S2.C15H24N2O3S.C14H23N3O3S/c1-20(2,3)27(22,23)11-9-7-8-10-16(21)12-15-13-17(24-4)19(26-6)18(14-15)25-5;1-14-12-16(19(20,21)22)10-9-15(14)13-17(23)8-6-5-7-11-26(24,25)18(2,3)4;1-19(2,3)27(24,25)12-6-4-5-7-16(23)13-17-21-22-18(26-17)14-8-10-15(20)11-9-14;1-19(2,3)26(22,23)15-6-4-5-9-17(21)10-7-8-16-11-13-18(14-12-16)27(20,24)25;1-19(2,3)24(21,22)12-6-4-5-7-17(20)14-15-8-9-18-16(13-15)10-11-23-18;2*1-18(2,3)24(21,22)10-6-4-5-7-15(20)11-14-8-9-17-16(12-14)19-13-23-17;1-15(2,3)21(19,20)11-6-4-5-8-13(18)12-14-16-9-7-10-17-14;1-14(2,3)21(19,20)8-6-4-5-7-12(18)9-13-16-10-15-11-17-13/h13-14H,7-12H2,1-6H3;9-10,12H,5-8,11,13H2,1-4H3;8-11H,4-7,12-13H2,1-3H3;11-14H,4-10,15H2,1-3H3,(H2,20,24,25);8-11,13H,4-7,12,14H2,1-3H3;2*8-9,12-13H,4-7,10-11H2,1-3H3;7,9-10H,4-6,8,11-12H2,1-3H3;10-11H,4-9H2,1-3H3
• InChIKey: KYHWIJMTWGLQJP-UHFFFAOYSA-N
• XLogP: 32.53
• TPSA: 677.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 45
• Rotatable Bonds: 79
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3334.57
LogP ≤ 5	32.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one?

The IUPAC name of 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one (CID 159275999) is 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one.

What is the SMILES notation for 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one?

The canonical SMILES for 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)CCCc1ccc(S(N)(=O)=O)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2ocnc2c1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2sccc2c1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2scnc2c1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ncccn1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ncncn1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1nnc(-c2ccc(F)cc2)s1.COc1cc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc(OC)c1OC.Cc1cc(C(F)(F)F)ccc1CC(=O)CCCCCS(=O)(=O)C(C)(C)C.

What is the InChIKey of 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one?

The InChIKey is KYHWIJMTWGLQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6S.C19H27F3O3S.C19H25FN2O3S2.C19H31NO5S2.C19H26O3S2.C18H25NO4S.C18H25NO3S2.C15H24N2O3S.C14H23N3O3S/c1-20(2,3)27(22,23)11-9-7-8-10-16(21)12-15-13-17(24-4)19(26-6)18(14-15)25-5;1-14-12-16(19(20,21)22)10-9-15(14)13-17(23)8-6-5-7-11-26(24,25)18(2,3)4;1-19(2,3)27(24,25)12-6-4-5-7-16(23)13-17-21-22-18(26-17)14-8-10-15(20)11-9-14;1-19(2,3)26(22,23)15-6-4-5-9-17(21)10-7-8-16-11-13-18(14-12-16)27(20,24)25;1-19(2,3)24(21,22)12-6-4-5-7-17(20)14-15-8-9-18-16(13-15)10-11-23-18;2*1-18(2,3)24(21,22)10-6-4-5-7-15(20)11-14-8-9-17-16(12-14)19-13-23-17;1-15(2,3)21(19,20)11-6-4-5-8-13(18)12-14-16-9-7-10-17-14;1-14(2,3)21(19,20)8-6-4-5-7-12(18)9-13-16-10-15-11-17-13/h13-14H,7-12H2,1-6H3;9-10,12H,5-8,11,13H2,1-4H3;8-11H,4-7,12-13H2,1-3H3;11-14H,4-10,15H2,1-3H3,(H2,20,24,25);8-11,13H,4-7,12,14H2,1-3H3;2*8-9,12-13H,4-7,10-11H2,1-3H3;7,9-10H,4-6,8,11-12H2,1-3H3;10-11H,4-9H2,1-3H3.

What are the key properties of 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one?

1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one has a molecular weight of 3334.57 g/mol, XLogP of 32.53, 79 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1-benzothiophen-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzoxazol-5-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;4-(9-tert-butylsulfonyl-4-oxononyl)benzenesulfonamide;7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one;7-tert-butylsulfonyl-1-(1,3,5-triazin-2-yl)heptan-2-one;7-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)heptan-2-one is sourced from PubChem (CID 159275999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).