2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile

C27H30Cl2N2O4S — CID 89478416

About 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile

2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile (PubChem CID 89478416) has the molecular formula C27H30Cl2N2O4S and a molecular weight of 549.52 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile
• PubChem CID: 89478416
• Molecular Formula: C27H30Cl2N2O4S
• Molecular Weight: 549.52 g/mol
• Exact Mass: 548.13
• IUPAC Name: 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile
• SMILES: CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@H](CC#N)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H30Cl2N2O4S/c1-27(2,3)36(33,34)16-22(17-7-8-17)31-24(18-9-11-20(28)12-10-18)25(19-5-4-6-21(29)15-19)35-23(13-14-30)26(31)32/h4-6,9-12,15,17,22-25H,7-8,13,16H2,1-3H3/t22-,23+,24-,25-/m1/s1
• InChIKey: QZCBYNGRFSFOJB-ZFFYZDHPSA-N
• XLogP: 5.91
• TPSA: 87.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile (CID 89478416) is 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile.

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

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

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

The InChIKey is QZCBYNGRFSFOJB-ZFFYZDHPSA-N. The full InChI is InChI=1S/C27H30Cl2N2O4S/c1-27(2,3)36(33,34)16-22(17-7-8-17)31-24(18-9-11-20(28)12-10-18)25(19-5-4-6-21(29)15-19)35-23(13-14-30)26(31)32/h4-6,9-12,15,17,22-25H,7-8,13,16H2,1-3H3/t22-,23+,24-,25-/m1/s1.

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

2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile has a molecular weight of 549.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile is sourced from PubChem (CID 89478416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).