[9b-(3-fluorophenyl)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]-cyclohexylmethanone

C28H28F8N2O3S — CID 145183881

About [9b-(3-fluorophenyl)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]-cyclohexylmethanone

[9b-(3-fluorophenyl)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]-cyclohexylmethanone (PubChem CID 145183881) has the molecular formula C28H28F8N2O3S and a molecular weight of 624.59 g/mol. Its IUPAC name is [9b-(3-fluorophenyl)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]-cyclohexylmethanone.

Molecular Properties

• Compound Name: [9b-(3-fluorophenyl)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]-cyclohexylmethanone
• PubChem CID: 145183881
• Molecular Formula: C28H28F8N2O3S
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.17
• IUPAC Name: [9b-(3-fluorophenyl)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]-cyclohexylmethanone
• SMILES: CN1CC2N(C(=O)C3CCCCC3)CCC2(S(=O)(=O)c2cccc(F)c2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
• InChI: InChI=1S/C28H28F8N2O3S/c1-37-16-23-25(42(40,41)20-9-5-8-19(29)15-20,12-13-38(23)24(39)17-6-3-2-4-7-17)21-11-10-18(14-22(21)37)26(30,27(31,32)33)28(34,35)36/h5,8-11,14-15,17,23H,2-4,6-7,12-13,16H2,1H3
• InChIKey: JTJRNXVHRUGQDM-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [9b-(3-fluorophenyl)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]-cyclohexylmethanone?

The IUPAC name of [9b-(3-fluorophenyl)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]-cyclohexylmethanone (CID 145183881) is [9b-(3-fluorophenyl)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]-cyclohexylmethanone.

What is the SMILES notation for [9b-(3-fluorophenyl)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]-cyclohexylmethanone?

The canonical SMILES for [9b-(3-fluorophenyl)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]-cyclohexylmethanone is CN1CC2N(C(=O)C3CCCCC3)CCC2(S(=O)(=O)c2cccc(F)c2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21.

What is the InChIKey of [9b-(3-fluorophenyl)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]-cyclohexylmethanone?

The InChIKey is JTJRNXVHRUGQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F8N2O3S/c1-37-16-23-25(42(40,41)20-9-5-8-19(29)15-20,12-13-38(23)24(39)17-6-3-2-4-7-17)21-11-10-18(14-22(21)37)26(30,27(31,32)33)28(34,35)36/h5,8-11,14-15,17,23H,2-4,6-7,12-13,16H2,1H3.

What are the key properties of [9b-(3-fluorophenyl)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]-cyclohexylmethanone?

[9b-(3-fluorophenyl)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]-cyclohexylmethanone has a molecular weight of 624.59 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9b-(3-fluorophenyl)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]-cyclohexylmethanone is sourced from PubChem (CID 145183881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).