[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone

C27H26ClF7N2O5S2 — CID 122678820

About [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone

[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 122678820) has the molecular formula C27H26ClF7N2O5S2 and a molecular weight of 691.09 g/mol. Its IUPAC name is [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone
• PubChem CID: 122678820
• Molecular Formula: C27H26ClF7N2O5S2
• Molecular Weight: 691.09 g/mol
• Exact Mass: 690.09
• IUPAC Name: [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone
• SMILES: CN1CC2N(C(=O)C3CCS(=O)(=O)CC3)CCC2(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
• InChI: InChI=1S/C27H26ClF7N2O5S2/c1-36-15-22-24(44(41,42)19-5-3-18(28)4-6-19,10-11-37(22)23(38)16-8-12-43(39,40)13-9-16)20-7-2-17(14-21(20)36)25(29,26(30,31)32)27(33,34)35/h2-7,14,16,22H,8-13,15H2,1H3
• InChIKey: KXBOUMSMUPGJDE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 91.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.09
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone?

The IUPAC name of [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone (CID 122678820) is [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone.

What is the SMILES notation for [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone?

The canonical SMILES for [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone is CN1CC2N(C(=O)C3CCS(=O)(=O)CC3)CCC2(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21.

What is the InChIKey of [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone?

The InChIKey is KXBOUMSMUPGJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF7N2O5S2/c1-36-15-22-24(44(41,42)19-5-3-18(28)4-6-19,10-11-37(22)23(38)16-8-12-43(39,40)13-9-16)20-7-2-17(14-21(20)36)25(29,26(30,31)32)27(33,34)35/h2-7,14,16,22H,8-13,15H2,1H3.

What are the key properties of [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone?

[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 691.09 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 122678820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).