(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one

C27H33Cl2NO5S — CID 89491005

About (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one

(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one (PubChem CID 89491005) has the molecular formula C27H33Cl2NO5S and a molecular weight of 554.54 g/mol. Its IUPAC name is (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one.

Molecular Properties

• Compound Name: (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one
• PubChem CID: 89491005
• Molecular Formula: C27H33Cl2NO5S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 553.15
• IUPAC Name: (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one
• SMILES: CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CCO)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H33Cl2NO5S/c1-27(2,3)36(33,34)16-22(17-7-8-17)30-24(18-9-11-20(28)12-10-18)25(19-5-4-6-21(29)15-19)35-23(13-14-31)26(30)32/h4-6,9-12,15,17,22-25,31H,7-8,13-14,16H2,1-3H3/t22-,23-,24-,25-/m1/s1
• InChIKey: QPGDTCKKEKOTIF-ZGFBMJKBSA-N
• XLogP: 5.38
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one?

The IUPAC name of (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one (CID 89491005) is (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one.

What is the SMILES notation for (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one?

The canonical SMILES for (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one is CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CCO)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one?

The InChIKey is QPGDTCKKEKOTIF-ZGFBMJKBSA-N. The full InChI is InChI=1S/C27H33Cl2NO5S/c1-27(2,3)36(33,34)16-22(17-7-8-17)30-24(18-9-11-20(28)12-10-18)25(19-5-4-6-21(29)15-19)35-23(13-14-31)26(30)32/h4-6,9-12,15,17,22-25,31H,7-8,13-14,16H2,1-3H3/t22-,23-,24-,25-/m1/s1.

What are the key properties of (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one?

(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one has a molecular weight of 554.54 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one is sourced from PubChem (CID 89491005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).