N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide

C28H27F8N3O4S2 — CID 134491329

IUPACN-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCC(NS(=O)(=O)c1cnn(C)c1)[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
InChIInChI=1S/C28H27F8N3O4S2/c1-16(38-45(42,43)21-14-37-39(2)15-21)22-11-12-25(44(40,41)20-7-5-19(29)6-8-20)23-10-4-18(13-17(23)3-9-24(22)25)26(30,27(31,32)33)28(34,35)36/h4-8,10,13-16,22,24,38H,3,9,11-12H2,1-2H3/t16?,22-,24-,25+/m0/s1
InChIKeyZQFBYDOMOBOPMP-QEEUHVNCSA-N
MW685.66 g/mol
LogP5.86
Rot. Bonds7

About N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide

N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 134491329) has the molecular formula C28H27F8N3O4S2 and a molecular weight of 685.66 g/mol. Its IUPAC name is N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID134491329
Molecular FormulaC28H27F8N3O4S2
Molecular Weight685.66 g/mol
Exact Mass685.13
IUPAC NameN-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCC(NS(=O)(=O)c1cnn(C)c1)[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
InChIInChI=1S/C28H27F8N3O4S2/c1-16(38-45(42,43)21-14-37-39(2)15-21)22-11-12-25(44(40,41)20-7-5-19(29)6-8-20)23-10-4-18(13-17(23)3-9-24(22)25)26(30,27(31,32)33)28(34,35)36/h4-8,10,13-16,22,24,38H,3,9,11-12H2,1-2H3/t16?,22-,24-,25+/m0/s1
InChIKeyZQFBYDOMOBOPMP-QEEUHVNCSA-N
XLogP5.86
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.66
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide (CID 134491329) is N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide is CC(NS(=O)(=O)c1cnn(C)c1)[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.
What is the InChIKey of N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is ZQFBYDOMOBOPMP-QEEUHVNCSA-N. The full InChI is InChI=1S/C28H27F8N3O4S2/c1-16(38-45(42,43)21-14-37-39(2)15-21)22-11-12-25(44(40,41)20-7-5-19(29)6-8-20)23-10-4-18(13-17(23)3-9-24(22)25)26(30,27(31,32)33)28(34,35)36/h4-8,10,13-16,22,24,38H,3,9,11-12H2,1-2H3/t16?,22-,24-,25+/m0/s1.
What are the key properties of N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 685.66 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(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]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 134491329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).