N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide

C28H26F9NO5S2 — CID 134491272

IUPACN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide
SMILESO=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C28H26F9NO5S2/c29-18-3-5-19(6-4-18)45(42,43)25-10-9-22(38-23(39)24(30)11-13-44(40,41)14-12-24)21(25)7-1-16-15-17(2-8-20(16)25)26(31,27(32,33)34)28(35,36)37/h2-6,8,15,21-22H,1,7,9-14H2,(H,38,39)/t21-,22+,25+/m0/s1
InChIKeyAIAOIGJFDATZHZ-SGIRGMQISA-N
MW691.63 g/mol
LogP5.54
Rot. Bonds5

About N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide

N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide (PubChem CID 134491272) has the molecular formula C28H26F9NO5S2 and a molecular weight of 691.63 g/mol. Its IUPAC name is N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide
PubChem CID134491272
Molecular FormulaC28H26F9NO5S2
Molecular Weight691.63 g/mol
Exact Mass691.11
IUPAC NameN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide
SMILESO=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C28H26F9NO5S2/c29-18-3-5-19(6-4-18)45(42,43)25-10-9-22(38-23(39)24(30)11-13-44(40,41)14-12-24)21(25)7-1-16-15-17(2-8-20(16)25)26(31,27(32,33)34)28(35,36)37/h2-6,8,15,21-22H,1,7,9-14H2,(H,38,39)/t21-,22+,25+/m0/s1
InChIKeyAIAOIGJFDATZHZ-SGIRGMQISA-N
XLogP5.54
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide (CID 134491272) is N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide is O=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(F)CCS(=O)(=O)CC1.
What is the InChIKey of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide?
The InChIKey is AIAOIGJFDATZHZ-SGIRGMQISA-N. The full InChI is InChI=1S/C28H26F9NO5S2/c29-18-3-5-19(6-4-18)45(42,43)25-10-9-22(38-23(39)24(30)11-13-44(40,41)14-12-24)21(25)7-1-16-15-17(2-8-20(16)25)26(31,27(32,33)34)28(35,36)37/h2-6,8,15,21-22H,1,7,9-14H2,(H,38,39)/t21-,22+,25+/m0/s1.
What are the key properties of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide?
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide has a molecular weight of 691.63 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-fluoro-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 134491272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).