(3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide

C27H28F5NO5S2 — CID 134488279

About (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide

(3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134488279) has the molecular formula C27H28F5NO5S2 and a molecular weight of 605.65 g/mol. Its IUPAC name is (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

• Compound Name: (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
• PubChem CID: 134488279
• Molecular Formula: C27H28F5NO5S2
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.13
• IUPAC Name: (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](C(=O)NC3CCS(=O)(=O)C3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C27H28F5NO5S2/c1-25(29,27(30,31)32)17-3-9-22-16(14-17)2-8-23-21(24(34)33-19-11-13-39(35,36)15-19)10-12-26(22,23)40(37,38)20-6-4-18(28)5-7-20/h3-7,9,14,19,21,23H,2,8,10-13,15H2,1H3,(H,33,34)/t19?,21-,23+,25?,26-/m1/s1
• InChIKey: XWGVDZWIWSSPDT-QLFBHGQTSA-N
• XLogP: 4.52
• TPSA: 97.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?

The IUPAC name of (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (CID 134488279) is (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.

What is the SMILES notation for (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?

The canonical SMILES for (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](C(=O)NC3CCS(=O)(=O)C3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?

The InChIKey is XWGVDZWIWSSPDT-QLFBHGQTSA-N. The full InChI is InChI=1S/C27H28F5NO5S2/c1-25(29,27(30,31)32)17-3-9-22-16(14-17)2-8-23-21(24(34)33-19-11-13-39(35,36)15-19)10-12-26(22,23)40(37,38)20-6-4-18(28)5-7-20/h3-7,9,14,19,21,23H,2,8,10-13,15H2,1H3,(H,33,34)/t19?,21-,23+,25?,26-/m1/s1.

What are the key properties of (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?

(3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 605.65 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134488279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).