(2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one

C27H35Cl2NO6S — CID 90341934

About (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one

(2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one (PubChem CID 90341934) has the molecular formula C27H35Cl2NO6S and a molecular weight of 572.55 g/mol. Its IUPAC name is (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one.

Molecular Properties

• Compound Name: (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one
• PubChem CID: 90341934
• Molecular Formula: C27H35Cl2NO6S
• Molecular Weight: 572.55 g/mol
• Exact Mass: 571.16
• IUPAC Name: (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one
• SMILES: CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(O)CO)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H35Cl2NO6S/c1-5-21(16-37(34,35)27(2,3)4)30-24(17-9-11-19(28)12-10-17)25(18-7-6-8-20(29)13-18)36-23(26(30)33)14-22(32)15-31/h6-13,21-25,31-32H,5,14-16H2,1-4H3/t21?,22?,23-,24+,25+/m0/s1
• InChIKey: VBVKNFFIJCQXPB-IZXZMTOFSA-N
• XLogP: 4.74
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one?

The IUPAC name of (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one (CID 90341934) is (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one.

What is the SMILES notation for (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one?

The canonical SMILES for (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one is CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(O)CO)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one?

The InChIKey is VBVKNFFIJCQXPB-IZXZMTOFSA-N. The full InChI is InChI=1S/C27H35Cl2NO6S/c1-5-21(16-37(34,35)27(2,3)4)30-24(17-9-11-19(28)12-10-17)25(18-7-6-8-20(29)13-18)36-23(26(30)33)14-22(32)15-31/h6-13,21-25,31-32H,5,14-16H2,1-4H3/t21?,22?,23-,24+,25+/m0/s1.

What are the key properties of (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one?

(2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one has a molecular weight of 572.55 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one is sourced from PubChem (CID 90341934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).