[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone

C27H26F8N2O3S — CID 145184224

About [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone

[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone (PubChem CID 145184224) has the molecular formula C27H26F8N2O3S and a molecular weight of 610.57 g/mol. Its IUPAC name is [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone.

Molecular Properties

• Compound Name: [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone
• PubChem CID: 145184224
• Molecular Formula: C27H26F8N2O3S
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.15
• IUPAC Name: [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone
• SMILES: O=C(C1CCC(F)CC1)N1CCC2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3NCC12
• InChI: InChI=1S/C27H26F8N2O3S/c28-18-9-6-16(7-10-18)23(38)37-13-12-24(41(39,40)19-4-2-1-3-5-19)20-11-8-17(14-21(20)36-15-22(24)37)25(29,26(30,31)32)27(33,34)35/h1-5,8,11,14,16,18,22,36H,6-7,9-10,12-13,15H2
• InChIKey: DNJWLHHYMGDNDJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone?

The IUPAC name of [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone (CID 145184224) is [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone.

What is the SMILES notation for [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone?

The canonical SMILES for [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone is O=C(C1CCC(F)CC1)N1CCC2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3NCC12.

What is the InChIKey of [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone?

The InChIKey is DNJWLHHYMGDNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F8N2O3S/c28-18-9-6-16(7-10-18)23(38)37-13-12-24(41(39,40)19-4-2-1-3-5-19)20-11-8-17(14-21(20)36-15-22(24)37)25(29,26(30,31)32)27(33,34)35/h1-5,8,11,14,16,18,22,36H,6-7,9-10,12-13,15H2.

What are the key properties of [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone?

[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone has a molecular weight of 610.57 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(4-fluorocyclohexyl)methanone is sourced from PubChem (CID 145184224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).