[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamic acid

C26H24F8N2O7S2 — CID 118208007

About [4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamic acid

[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamic acid (PubChem CID 118208007) has the molecular formula C26H24F8N2O7S2 and a molecular weight of 692.60 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]-1,1-dioxothian-4-yl]carbamic acid.

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]-1,1-dioxothian-4-yl]carbamic acid
• PubChem CID: 118208007
• Molecular Formula: C26H24F8N2O7S2
• Molecular Weight: 692.60 g/mol
• Exact Mass: 692.09
• IUPAC Name: [4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamic acid
• SMILES: O=C(O)NC1(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/C26H24F8N2O7S2/c27-18-5-7-19(8-6-18)45(42,43)23(16-1-3-17(4-2-16)24(28,25(29,30)31)26(32,33)34)9-12-36(15-23)20(37)22(35-21(38)39)10-13-44(40,41)14-11-22/h1-8,35H,9-15H2,(H,38,39)
• InChIKey: VNZCIVDXTDLGKF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 137.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.60
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-1,1-dioxothian-4-yl]carbamic acid?

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]-1,1-dioxothian-4-yl]carbamic acid (CID 118208007) is [4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamic acid.

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]-1,1-dioxothian-4-yl]carbamic acid?

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]-1,1-dioxothian-4-yl]carbamic acid is O=C(O)NC1(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 [4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamic acid?

The InChIKey is VNZCIVDXTDLGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F8N2O7S2/c27-18-5-7-19(8-6-18)45(42,43)23(16-1-3-17(4-2-16)24(28,25(29,30)31)26(32,33)34)9-12-36(15-23)20(37)22(35-21(38)39)10-13-44(40,41)14-11-22/h1-8,35H,9-15H2,(H,38,39).

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]-1,1-dioxothian-4-yl]carbamic acid?

[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamic acid has a molecular weight of 692.60 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1,1-dioxothian-4-yl]carbamic acid is sourced from PubChem (CID 118208007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).