1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone

C26H25F8NO5S2 — CID 122678658

IUPAC1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone
SMILESCC(C)S(=O)(=O)CC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C26H25F8NO5S2/c1-15(2)41(37,38)14-22(36)35-12-11-23(42(39,40)19-7-5-18(27)6-8-19)20-9-4-17(13-16(20)3-10-21(23)35)24(28,25(29,30)31)26(32,33)34/h4-9,13,15,21H,3,10-12,14H2,1-2H3/t21-,23-/m1/s1
InChIKeyXBPPGWNYVTWTKT-FYYLOGMGSA-N
MW647.61 g/mol
LogP5.15
Rot. Bonds6

About 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone

1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone (PubChem CID 122678658) has the molecular formula C26H25F8NO5S2 and a molecular weight of 647.61 g/mol. Its IUPAC name is 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone.

Molecular Properties

Compound Name1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone
PubChem CID122678658
Molecular FormulaC26H25F8NO5S2
Molecular Weight647.61 g/mol
Exact Mass647.10
IUPAC Name1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone
SMILESCC(C)S(=O)(=O)CC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C26H25F8NO5S2/c1-15(2)41(37,38)14-22(36)35-12-11-23(42(39,40)19-7-5-18(27)6-8-19)20-9-4-17(13-16(20)3-10-21(23)35)24(28,25(29,30)31)26(32,33)34/h4-9,13,15,21H,3,10-12,14H2,1-2H3/t21-,23-/m1/s1
InChIKeyXBPPGWNYVTWTKT-FYYLOGMGSA-N
XLogP5.15
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone?
The IUPAC name of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone (CID 122678658) is 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone.
What is the SMILES notation for 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone?
The canonical SMILES for 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone is CC(C)S(=O)(=O)CC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone?
The InChIKey is XBPPGWNYVTWTKT-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H25F8NO5S2/c1-15(2)41(37,38)14-22(36)35-12-11-23(42(39,40)19-7-5-18(27)6-8-19)20-9-4-17(13-16(20)3-10-21(23)35)24(28,25(29,30)31)26(32,33)34/h4-9,13,15,21H,3,10-12,14H2,1-2H3/t21-,23-/m1/s1.
What are the key properties of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone?
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone has a molecular weight of 647.61 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone is sourced from PubChem (CID 122678658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).