2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid

C27H26Cl2N2O6S — CID 90342143

About 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid (PubChem CID 90342143) has the molecular formula C27H26Cl2N2O6S and a molecular weight of 577.49 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid
• PubChem CID: 90342143
• Molecular Formula: C27H26Cl2N2O6S
• Molecular Weight: 577.49 g/mol
• Exact Mass: 576.09
• IUPAC Name: 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid
• SMILES: CCC(CS(=O)(=O)c1ccccn1)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H26Cl2N2O6S/c1-2-21(16-38(35,36)23-8-3-4-13-30-23)31-25(17-9-11-19(28)12-10-17)26(18-6-5-7-20(29)14-18)37-22(27(31)34)15-24(32)33/h3-14,21-22,25-26H,2,15-16H2,1H3,(H,32,33)/t21?,22-,25+,26+/m0/s1
• InChIKey: ZFXZZKRFMOKEOZ-OIRDFCLESA-N
• XLogP: 5.13
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid (CID 90342143) is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid is CCC(CS(=O)(=O)c1ccccn1)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid?

The InChIKey is ZFXZZKRFMOKEOZ-OIRDFCLESA-N. The full InChI is InChI=1S/C27H26Cl2N2O6S/c1-2-21(16-38(35,36)23-8-3-4-13-30-23)31-25(17-9-11-19(28)12-10-17)26(18-6-5-7-20(29)14-18)37-22(27(31)34)15-24(32)33/h3-14,21-22,25-26H,2,15-16H2,1H3,(H,32,33)/t21?,22-,25+,26+/m0/s1.

What are the key properties of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid?

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid has a molecular weight of 577.49 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-(1-pyridin-2-ylsulfonylbutan-2-yl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 90342143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).