4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide

C30H27F9N2O4S — CID 44598519

About 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide

4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide (PubChem CID 44598519) has the molecular formula C30H27F9N2O4S and a molecular weight of 682.61 g/mol. Its IUPAC name is 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide
• PubChem CID: 44598519
• Molecular Formula: C30H27F9N2O4S
• Molecular Weight: 682.61 g/mol
• Exact Mass: 682.15
• IUPAC Name: 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide
• SMILES: CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(C)c1
• InChI: InChI=1S/C30H27F9N2O4S/c1-5-19-14-21(27(31,29(34,35)36)28(32,33)30(37,38)39)13-17(3)24(19)41-25(42)20-8-11-23(16(2)12-20)26(43)40-15-18-6-9-22(10-7-18)46(4,44)45/h6-14H,5,15H2,1-4H3,(H,40,43)(H,41,42)
• InChIKey: ARPKBVYMTBIJKI-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.61
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide (CID 44598519) is 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(C)c1.

What is the InChIKey of 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide?

The InChIKey is ARPKBVYMTBIJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F9N2O4S/c1-5-19-14-21(27(31,29(34,35)36)28(32,33)30(37,38)39)13-17(3)24(19)41-25(42)20-8-11-23(16(2)12-20)26(43)40-15-18-6-9-22(10-7-18)46(4,44)45/h6-14H,5,15H2,1-4H3,(H,40,43)(H,41,42).

What are the key properties of 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide?

4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide has a molecular weight of 682.61 g/mol, XLogP of 7.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44598519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).