4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide

C27H26F8N2O4S2 — CID 118209369

About 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide

4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide (PubChem CID 118209369) has the molecular formula C27H26F8N2O4S2 and a molecular weight of 658.63 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide
• PubChem CID: 118209369
• Molecular Formula: C27H26F8N2O4S2
• Molecular Weight: 658.63 g/mol
• Exact Mass: 658.12
• IUPAC Name: 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide
• SMILES: CNC(=O)C1(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCSCC1
• InChI: InChI=1S/C27H26F8N2O4S2/c1-36-21(38)23(11-14-42-15-12-23)22(39)37-13-10-24(16-37,43(40,41)20-8-6-19(28)7-9-20)17-2-4-18(5-3-17)25(29,26(30,31)32)27(33,34)35/h2-9H,10-16H2,1H3,(H,36,38)
• InChIKey: UGULNUQNXKFEMM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide?

The IUPAC name of 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide (CID 118209369) is 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide.

What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide?

The canonical SMILES for 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide is CNC(=O)C1(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCSCC1.

What is the InChIKey of 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide?

The InChIKey is UGULNUQNXKFEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F8N2O4S2/c1-36-21(38)23(11-14-42-15-12-23)22(39)37-13-10-24(16-37,43(40,41)20-8-6-19(28)7-9-20)17-2-4-18(5-3-17)25(29,26(30,31)32)27(33,34)35/h2-9H,10-16H2,1H3,(H,36,38).

What are the key properties of 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide?

4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide has a molecular weight of 658.63 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide is sourced from PubChem (CID 118209369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).