(2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

C27H26F8N2O5S2 — CID 144882546

IUPAC(2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C12CCS(=O)(=O)C(CNC1)C2
InChIInChI=1S/C27H26F8N2O5S2/c28-19-5-7-20(8-6-19)44(41,42)24(17-1-3-18(4-2-17)25(29,26(30,31)32)27(33,34)35)9-11-37(16-24)22(38)23-10-12-43(39,40)21(13-23)14-36-15-23/h1-8,21,36H,9-16H2/t21?,23?,24-/m0/s1
InChIKeyULMWDKQTUPRNEM-HQNXYIODSA-N
MW674.63 g/mol
LogP4.18
Rot. Bonds5

About (2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

(2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 144882546) has the molecular formula C27H26F8N2O5S2 and a molecular weight of 674.63 g/mol. Its IUPAC name is (2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID144882546
Molecular FormulaC27H26F8N2O5S2
Molecular Weight674.63 g/mol
Exact Mass674.12
IUPAC Name(2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C12CCS(=O)(=O)C(CNC1)C2
InChIInChI=1S/C27H26F8N2O5S2/c28-19-5-7-20(8-6-19)44(41,42)24(17-1-3-18(4-2-17)25(29,26(30,31)32)27(33,34)35)9-11-37(16-24)22(38)23-10-12-43(39,40)21(13-23)14-36-15-23/h1-8,21,36H,9-16H2/t21?,23?,24-/m0/s1
InChIKeyULMWDKQTUPRNEM-HQNXYIODSA-N
XLogP4.18
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (CID 144882546) is (2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is O=C(N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C12CCS(=O)(=O)C(CNC1)C2.
What is the InChIKey of (2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is ULMWDKQTUPRNEM-HQNXYIODSA-N. The full InChI is InChI=1S/C27H26F8N2O5S2/c28-19-5-7-20(8-6-19)44(41,42)24(17-1-3-18(4-2-17)25(29,26(30,31)32)27(33,34)35)9-11-37(16-24)22(38)23-10-12-43(39,40)21(13-23)14-36-15-23/h1-8,21,36H,9-16H2/t21?,23?,24-/m0/s1.
What are the key properties of (2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
(2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 674.63 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 144882546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).