(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone

C29H30FNO6S2 — CID 155297794

IUPAC(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCC(c2ccc(OCc3ccccc3)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H30FNO6S2/c30-25-8-12-27(13-9-25)39(35,36)29(16-17-31(21-29)28(32)23-14-18-38(33,34)19-15-23)24-6-10-26(11-7-24)37-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2
InChIKeyGHRPDEFVTTUXKB-UHFFFAOYSA-N
MW571.69 g/mol
LogP4.13
Rot. Bonds7

About (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone

(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 155297794) has the molecular formula C29H30FNO6S2 and a molecular weight of 571.69 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID155297794
Molecular FormulaC29H30FNO6S2
Molecular Weight571.69 g/mol
Exact Mass571.15
IUPAC Name(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCC(c2ccc(OCc3ccccc3)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H30FNO6S2/c30-25-8-12-27(13-9-25)39(35,36)29(16-17-31(21-29)28(32)23-14-18-38(33,34)19-15-23)24-6-10-26(11-7-24)37-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2
InChIKeyGHRPDEFVTTUXKB-UHFFFAOYSA-N
XLogP4.13
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
[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-(4-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118218345
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118218348

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone (CID 155297794) is (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCC(c2ccc(OCc3ccccc3)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is GHRPDEFVTTUXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO6S2/c30-25-8-12-27(13-9-25)39(35,36)29(16-17-31(21-29)28(32)23-14-18-38(33,34)19-15-23)24-6-10-26(11-7-24)37-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2.
What are the key properties of (1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 571.69 g/mol, XLogP of 4.13, 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)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155297794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).