(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone

C30H28F5NO6S2 — CID 155297786

IUPAC(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CC[C@](c2ccc(OCc3c(F)cccc3C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C30H28F5NO6S2/c31-22-6-10-24(11-7-22)44(40,41)29(14-15-36(19-29)28(37)20-12-16-43(38,39)17-13-20)21-4-8-23(9-5-21)42-18-25-26(30(33,34)35)2-1-3-27(25)32/h1-11,20H,12-19H2/t29-/m0/s1
InChIKeySACWSKJSJAJGBQ-LJAQVGFWSA-N
MW657.68 g/mol
LogP5.29
Rot. Bonds7

About (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone

(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone (PubChem CID 155297786) has the molecular formula C30H28F5NO6S2 and a molecular weight of 657.68 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone
PubChem CID155297786
Molecular FormulaC30H28F5NO6S2
Molecular Weight657.68 g/mol
Exact Mass657.13
IUPAC Name(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CC[C@](c2ccc(OCc3c(F)cccc3C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C30H28F5NO6S2/c31-22-6-10-24(11-7-22)44(40,41)29(14-15-36(19-29)28(37)20-12-16-43(38,39)17-13-20)21-4-8-23(9-5-21)42-18-25-26(30(33,34)35)2-1-3-27(25)32/h1-11,20H,12-19H2/t29-/m0/s1
InChIKeySACWSKJSJAJGBQ-LJAQVGFWSA-N
XLogP5.29
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1,1-Dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone
CID 155297794
[3-(4-Fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155297837
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
CID 155307810
1-[3-(4-Fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 156019195
[(3R)-3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 156019728
(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone
CID 156020048
(R)-1-(4-(3-((4-fluorophenyl)sulfonyl)-3-(4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl)pyrrolidine-1-carbonyl)piperidin-1-yl)ethanone
CID 118208066
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(5-fluoro-2-methoxyphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118217801
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118217829
1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118217833
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118217835
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118218345

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone (CID 155297786) is (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CC[C@](c2ccc(OCc3c(F)cccc3C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is SACWSKJSJAJGBQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H28F5NO6S2/c31-22-6-10-24(11-7-22)44(40,41)29(14-15-36(19-29)28(37)20-12-16-43(38,39)17-13-20)21-4-8-23(9-5-21)42-18-25-26(30(33,34)35)2-1-3-27(25)32/h1-11,20H,12-19H2/t29-/m0/s1.
What are the key properties of (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 657.68 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155297786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).