[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]-(4-hydroxy-1-oxothian-4-yl)methanone

C27H26ClF7N2O5S2 — CID 145183768

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]-(4-hydroxy-1-oxothian-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]-(4-hydroxy-1-oxothian-4-yl)methanone (PubChem CID 145183768) 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]-(4-hydroxy-1-oxothian-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]-(4-hydroxy-1-oxothian-4-yl)methanone
• PubChem CID: 145183768
• 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]-(4-hydroxy-1-oxothian-4-yl)methanone
• SMILES: CN1CC2N(C(=O)C3(O)CCS(=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/c1-36-15-21-24(44(41,42)18-5-3-17(28)4-6-18,8-11-37(21)22(38)23(39)9-12-43(40)13-10-23)19-7-2-16(14-20(19)36)25(29,26(30,31)32)27(33,34)35/h2-7,14,21,39H,8-13,15H2,1H3
• InChIKey: UPUOWYVHGBHNAC-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.09
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
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]-(4-hydroxy-1-oxothian-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]-(4-hydroxy-1-oxothian-4-yl)methanone (CID 145183768) 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]-(4-hydroxy-1-oxothian-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]-(4-hydroxy-1-oxothian-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]-(4-hydroxy-1-oxothian-4-yl)methanone is CN1CC2N(C(=O)C3(O)CCS(=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]-(4-hydroxy-1-oxothian-4-yl)methanone?

The InChIKey is UPUOWYVHGBHNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF7N2O5S2/c1-36-15-21-24(44(41,42)18-5-3-17(28)4-6-18,8-11-37(21)22(38)23(39)9-12-43(40)13-10-23)19-7-2-16(14-20(19)36)25(29,26(30,31)32)27(33,34)35/h2-7,14,21,39H,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]-(4-hydroxy-1-oxothian-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]-(4-hydroxy-1-oxothian-4-yl)methanone has a molecular weight of 691.09 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 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]-(4-hydroxy-1-oxothian-4-yl)methanone is sourced from PubChem (CID 145183768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).