7-tert-butylsulfonyl-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

C157H227F3N4O27S7 — CID 159891781

About 7-tert-butylsulfonyl-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

7-tert-butylsulfonyl-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 159891781) has the molecular formula C157H227F3N4O27S7 and a molecular weight of 2884.01 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 7-tert-butylsulfonyl-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
• PubChem CID: 159891781
• Molecular Formula: C157H227F3N4O27S7
• Molecular Weight: 2884.01 g/mol
• Exact Mass: 2881.45
• IUPAC Name: 7-tert-butylsulfonyl-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
• SMILES: CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(C#N)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(N2CCOCC2)c1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccccc1.CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1.CC1CC(Oc2ccc(CC(=O)C3CCC(CS(=O)(=O)C(C)C)CC3)cc2)CC(C)O1.CC1CCCC(c2ccc(CC(=O)C3CCC(CS(=O)(=O)C(C)C)CC3)cc2)C1C.C[C@@H]1CN(c2cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c2)C[C@H](C)O1
• InChI: InChI=1S/C27H28F3NO5S.C26H40O3S.C25H38O5S.C23H37NO4S.C21H33NO4S.C18H25NO3S.C17H26O3S/c1-16(2)37(35,36)15-17-3-6-19(7-4-17)24(32)14-18-5-12-22-23(13-18)26(34)31(25(22)33)21-10-8-20(9-11-21)27(28,29)30;1-18(2)30(28,29)17-22-10-14-24(15-11-22)26(27)16-21-8-12-23(13-9-21)25-7-5-6-19(3)20(25)4;1-17(2)31(27,28)16-21-5-9-22(10-6-21)25(26)15-20-7-11-23(12-8-20)30-24-13-18(3)29-19(4)14-24;1-18-16-24(17-19(2)28-18)21-11-9-10-20(14-21)15-22(25)12-7-6-8-13-29(26,27)23(3,4)5;1-21(2,3)27(24,25)15-6-4-5-10-20(23)17-18-8-7-9-19(16-18)22-11-13-26-14-12-22;1-18(2,3)23(21,22)12-6-4-5-7-17(20)13-15-8-10-16(14-19)11-9-15;1-17(2,3)21(19,20)13-9-5-8-12-16(18)14-15-10-6-4-7-11-15/h5,8-13,16-17,19H,3-4,6-7,14-15H2,1-2H3;8-9,12-13,18-20,22,24-25H,5-7,10-11,14-17H2,1-4H3;7-8,11-12,17-19,21-22,24H,5-6,9-10,13-16H2,1-4H3;9-11,14,18-19H,6-8,12-13,15-17H2,1-5H3;7-9,16H,4-6,10-15,17H2,1-3H3;8-11H,4-7,12-13H2,1-3H3;4,6-7,10-11H,5,8-9,12-14H2,1-3H3/t;;;18-,19+
• InChIKey: NUVOAFGXFDDBPT-ZGNJCDKOSA-N
• XLogP: 30.59
• TPSA: 463.04 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 56
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2884.01
LogP ≤ 5	30.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?

The IUPAC name of 7-tert-butylsulfonyl-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 159891781) is 7-tert-butylsulfonyl-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 7-tert-butylsulfonyl-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(C#N)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(N2CCOCC2)c1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccccc1.CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1.CC1CC(Oc2ccc(CC(=O)C3CCC(CS(=O)(=O)C(C)C)CC3)cc2)CC(C)O1.CC1CCCC(c2ccc(CC(=O)C3CCC(CS(=O)(=O)C(C)C)CC3)cc2)C1C.C[C@@H]1CN(c2cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c2)C[C@H](C)O1.

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

The InChIKey is NUVOAFGXFDDBPT-ZGNJCDKOSA-N. The full InChI is InChI=1S/C27H28F3NO5S.C26H40O3S.C25H38O5S.C23H37NO4S.C21H33NO4S.C18H25NO3S.C17H26O3S/c1-16(2)37(35,36)15-17-3-6-19(7-4-17)24(32)14-18-5-12-22-23(13-18)26(34)31(25(22)33)21-10-8-20(9-11-21)27(28,29)30;1-18(2)30(28,29)17-22-10-14-24(15-11-22)26(27)16-21-8-12-23(13-9-21)25-7-5-6-19(3)20(25)4;1-17(2)31(27,28)16-21-5-9-22(10-6-21)25(26)15-20-7-11-23(12-8-20)30-24-13-18(3)29-19(4)14-24;1-18-16-24(17-19(2)28-18)21-11-9-10-20(14-21)15-22(25)12-7-6-8-13-29(26,27)23(3,4)5;1-21(2,3)27(24,25)15-6-4-5-10-20(23)17-18-8-7-9-19(16-18)22-11-13-26-14-12-22;1-18(2,3)23(21,22)12-6-4-5-7-17(20)13-15-8-10-16(14-19)11-9-15;1-17(2,3)21(19,20)13-9-5-8-12-16(18)14-15-10-6-4-7-11-15/h5,8-13,16-17,19H,3-4,6-7,14-15H2,1-2H3;8-9,12-13,18-20,22,24-25H,5-7,10-11,14-17H2,1-4H3;7-8,11-12,17-19,21-22,24H,5-6,9-10,13-16H2,1-4H3;9-11,14,18-19H,6-8,12-13,15-17H2,1-5H3;7-9,16H,4-6,10-15,17H2,1-3H3;8-11H,4-7,12-13H2,1-3H3;4,6-7,10-11H,5,8-9,12-14H2,1-3H3/t;;;18-,19+;;;.

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

7-tert-butylsulfonyl-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 2884.01 g/mol, XLogP of 30.59, 56 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butylsulfonyl-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(3-morpholin-4-ylphenyl)heptan-2-one;4-(7-tert-butylsulfonyl-2-oxoheptyl)benzonitrile;7-tert-butylsulfonyl-1-phenylheptan-2-one;2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 159891781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).