7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one

C160H233F3N4O30S8 — CID 160781069

About 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one

7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 160781069) has the molecular formula C160H233F3N4O30S8 and a molecular weight of 3006.15 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

• Compound Name: 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one
• PubChem CID: 160781069
• Molecular Formula: C160H233F3N4O30S8
• Molecular Weight: 3006.15 g/mol
• Exact Mass: 3003.45
• IUPAC Name: 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one
• SMILES: CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(C#N)cc1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(N2CCOCC2)c1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(N2C[C@@H](C)O[C@@H](C)C2)c1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccccc1.CC1CC(Oc2ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc2)CC(C)O1.CCc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1.Cc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1
• InChI: InChI=1S/C26H28F3NO5S.C24H38O5S.C22H35NO4S.C20H31NO4S.C18H28O3S.C17H23NO3S.C17H26O3S.C16H24O3S/c1-25(2,3)36(34,35)14-6-4-5-7-20(31)15-17-8-13-21-22(16-17)24(33)30(23(21)32)19-11-9-18(10-12-19)26(27,28)29;1-18-15-23(16-19(2)28-18)29-22-12-10-20(11-13-22)17-21(25)9-7-6-8-14-30(26,27)24(3,4)5;1-17(2)28(25,26)12-7-5-6-11-22(24)14-20-9-8-10-21(13-20)23-15-18(3)27-19(4)16-23;1-17(2)26(23,24)14-5-3-4-9-20(22)16-18-7-6-8-19(15-18)21-10-12-25-13-11-21;1-4-16-9-11-17(12-10-16)14-18(19)8-6-5-7-13-22(20,21)15(2)3;1-14(2)22(20,21)11-5-3-4-6-17(19)12-15-7-9-16(13-18)10-8-15;1-14(2)21(19,20)12-6-4-5-7-17(18)13-16-10-8-15(3)9-11-16;1-14(2)20(18,19)12-8-4-7-11-16(17)13-15-9-5-3-6-10-15/h8-13,16H,4-7,14-15H2,1-3H3;10-13,18-19,23H,6-9,14-17H2,1-5H3;8-10,13,17-19H,5-7,11-12,14-16H2,1-4H3;6-8,15,17H,3-5,9-14,16H2,1-2H3;9-12,15H,4-8,13-14H2,1-3H3;7-10,14H,3-6,11-12H2,1-2H3;8-11,14H,4-7,12-13H2,1-3H3;3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3/t;;18-,19+
• InChIKey: SAORYXGGUUBTMV-YDSZWQJASA-N
• XLogP: 30.58
• TPSA: 514.25 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 76
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3006.15
LogP ≤ 5	30.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one?

The IUPAC name of 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one (CID 160781069) is 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one.

What is the SMILES notation for 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one?

The canonical SMILES for 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(C#N)cc1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(N2CCOCC2)c1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(N2C[C@@H](C)O[C@@H](C)C2)c1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccccc1.CC1CC(Oc2ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc2)CC(C)O1.CCc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1.Cc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1.

What is the InChIKey of 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one?

The InChIKey is SAORYXGGUUBTMV-YDSZWQJASA-N. The full InChI is InChI=1S/C26H28F3NO5S.C24H38O5S.C22H35NO4S.C20H31NO4S.C18H28O3S.C17H23NO3S.C17H26O3S.C16H24O3S/c1-25(2,3)36(34,35)14-6-4-5-7-20(31)15-17-8-13-21-22(16-17)24(33)30(23(21)32)19-11-9-18(10-12-19)26(27,28)29;1-18-15-23(16-19(2)28-18)29-22-12-10-20(11-13-22)17-21(25)9-7-6-8-14-30(26,27)24(3,4)5;1-17(2)28(25,26)12-7-5-6-11-22(24)14-20-9-8-10-21(13-20)23-15-18(3)27-19(4)16-23;1-17(2)26(23,24)14-5-3-4-9-20(22)16-18-7-6-8-19(15-18)21-10-12-25-13-11-21;1-4-16-9-11-17(12-10-16)14-18(19)8-6-5-7-13-22(20,21)15(2)3;1-14(2)22(20,21)11-5-3-4-6-17(19)12-15-7-9-16(13-18)10-8-15;1-14(2)21(19,20)12-6-4-5-7-17(18)13-16-10-8-15(3)9-11-16;1-14(2)20(18,19)12-8-4-7-11-16(17)13-15-9-5-3-6-10-15/h8-13,16H,4-7,14-15H2,1-3H3;10-13,18-19,23H,6-9,14-17H2,1-5H3;8-10,13,17-19H,5-7,11-12,14-16H2,1-4H3;6-8,15,17H,3-5,9-14,16H2,1-2H3;9-12,15H,4-8,13-14H2,1-3H3;7-10,14H,3-6,11-12H2,1-2H3;8-11,14H,4-7,12-13H2,1-3H3;3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3/t;;18-,19+;;;;;.

What are the key properties of 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one?

7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 3006.15 g/mol, XLogP of 30.58, 76 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butylsulfonyl-1-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]heptan-2-one;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(4-ethylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(4-methylphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3-morpholin-4-ylphenyl)-7-propan-2-ylsulfonylheptan-2-one;4-(2-oxo-7-propan-2-ylsulfonylheptyl)benzonitrile;1-phenyl-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 160781069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).