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

C28H28F8N2O6S2 — CID 123730687

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

N-ethyl-4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 123730687) has the molecular formula C28H28F8N2O6S2 and a molecular weight of 704.66 g/mol. Its IUPAC name is N-ethyl-4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothiane-4-carboxamide
• PubChem CID: 123730687
• Molecular Formula: C28H28F8N2O6S2
• Molecular Weight: 704.66 g/mol
• Exact Mass: 704.13
• IUPAC Name: N-ethyl-4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothiane-4-carboxamide
• SMILES: CCNC(=O)C1(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1
• InChI: InChI=1S/C28H28F8N2O6S2/c1-2-37-22(39)24(12-15-45(41,42)16-13-24)23(40)38-14-11-25(17-38,46(43,44)21-9-7-20(29)8-10-21)18-3-5-19(6-4-18)26(30,27(31,32)33)28(34,35)36/h3-10H,2,11-17H2,1H3,(H,37,39)
• InChIKey: SCAROKUNRDGRHY-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 117.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-ethyl-4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothiane-4-carboxamide (CID 123730687) is N-ethyl-4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothiane-4-carboxamide.

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

The canonical SMILES for N-ethyl-4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothiane-4-carboxamide is CCNC(=O)C1(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1.

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

The InChIKey is SCAROKUNRDGRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F8N2O6S2/c1-2-37-22(39)24(12-15-45(41,42)16-13-24)23(40)38-14-11-25(17-38,46(43,44)21-9-7-20(29)8-10-21)18-3-5-19(6-4-18)26(30,27(31,32)33)28(34,35)36/h3-10H,2,11-17H2,1H3,(H,37,39).

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

N-ethyl-4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 704.66 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 123730687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).