(4-ethyl-1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

C27H27F8NO5S2 — CID 118217922

IUPAC(4-ethyl-1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESCCC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1
InChIInChI=1S/C27H27F8NO5S2/c1-2-23(12-15-42(38,39)16-13-23)22(37)36-14-11-24(17-36,43(40,41)21-9-7-20(28)8-10-21)18-3-5-19(6-4-18)25(29,26(30,31)32)27(33,34)35/h3-10H,2,11-17H2,1H3/t24-/m0/s1
InChIKeyHQZCXDWOMVTYLT-DEOSSOPVSA-N
MW661.63 g/mol
LogP5.62
Rot. Bonds6

About (4-ethyl-1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

(4-ethyl-1,1-dioxothian-4-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 118217922) has the molecular formula C27H27F8NO5S2 and a molecular weight of 661.63 g/mol. Its IUPAC name is (4-ethyl-1,1-dioxothian-4-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(4-ethyl-1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID118217922
Molecular FormulaC27H27F8NO5S2
Molecular Weight661.63 g/mol
Exact Mass661.12
IUPAC Name(4-ethyl-1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESCCC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1
InChIInChI=1S/C27H27F8NO5S2/c1-2-23(12-15-42(38,39)16-13-23)22(37)36-14-11-24(17-36,43(40,41)21-9-7-20(28)8-10-21)18-3-5-19(6-4-18)25(29,26(30,31)32)27(33,34)35/h3-10H,2,11-17H2,1H3/t24-/m0/s1
InChIKeyHQZCXDWOMVTYLT-DEOSSOPVSA-N
XLogP5.62
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1,1-dioxothian-4-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 (4-ethyl-1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (CID 118217922) is (4-ethyl-1,1-dioxothian-4-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 (4-ethyl-1,1-dioxothian-4-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 (4-ethyl-1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is CCC1(C(=O)N2CC[C@](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-ethyl-1,1-dioxothian-4-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 HQZCXDWOMVTYLT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27F8NO5S2/c1-2-23(12-15-42(38,39)16-13-23)22(37)36-14-11-24(17-36,43(40,41)21-9-7-20(28)8-10-21)18-3-5-19(6-4-18)25(29,26(30,31)32)27(33,34)35/h3-10H,2,11-17H2,1H3/t24-/m0/s1.
What are the key properties of (4-ethyl-1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
(4-ethyl-1,1-dioxothian-4-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 661.63 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1,1-dioxothian-4-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 118217922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).