2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide

C26H29Cl2F3N2O5S — CID 123703856

About 2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide

2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide (PubChem CID 123703856) has the molecular formula C26H29Cl2F3N2O5S and a molecular weight of 609.49 g/mol. Its IUPAC name is 2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide
• PubChem CID: 123703856
• Molecular Formula: C26H29Cl2F3N2O5S
• Molecular Weight: 609.49 g/mol
• Exact Mass: 608.11
• IUPAC Name: 2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide
• SMILES: CC(C)(C)S(=O)(=O)CC(CC(F)(F)F)N1C(=O)C(CC(N)=O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H29Cl2F3N2O5S/c1-25(2,3)39(36,37)14-19(13-26(29,30)31)33-22(15-7-9-17(27)10-8-15)23(16-5-4-6-18(28)11-16)38-20(24(33)35)12-21(32)34/h4-11,19-20,22-23H,12-14H2,1-3H3,(H2,32,34)
• InChIKey: SGVANSBZUBNCQP-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide (CID 123703856) is 2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide.

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

The canonical SMILES for 2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide is CC(C)(C)S(=O)(=O)CC(CC(F)(F)F)N1C(=O)C(CC(N)=O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide?

The InChIKey is SGVANSBZUBNCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2F3N2O5S/c1-25(2,3)39(36,37)14-19(13-26(29,30)31)33-22(15-7-9-17(27)10-8-15)23(16-5-4-6-18(28)11-16)38-20(24(33)35)12-21(32)34/h4-11,19-20,22-23H,12-14H2,1-3H3,(H2,32,34).

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

2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide has a molecular weight of 609.49 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide is sourced from PubChem (CID 123703856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).