7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole

C22H20F7NO2S — CID 122678673

IUPAC7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCc1ccc(S(=O)(=O)C23CCNC2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C22H20F7NO2S/c1-13-2-6-16(7-3-13)33(31,32)19-10-11-30-18(19)9-4-14-12-15(5-8-17(14)19)20(23,21(24,25)26)22(27,28)29/h2-3,5-8,12,18,30H,4,9-11H2,1H3
InChIKeyYEIGJYVXLRNANO-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.26
Rot. Bonds3

About 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole

7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 122678673) has the molecular formula C22H20F7NO2S and a molecular weight of 495.46 g/mol. Its IUPAC name is 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
PubChem CID122678673
Molecular FormulaC22H20F7NO2S
Molecular Weight495.46 g/mol
Exact Mass495.11
IUPAC Name7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCc1ccc(S(=O)(=O)C23CCNC2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C22H20F7NO2S/c1-13-2-6-16(7-3-13)33(31,32)19-10-11-30-18(19)9-4-14-12-15(5-8-17(14)19)20(23,21(24,25)26)22(27,28)29/h2-3,5-8,12,18,30H,4,9-11H2,1H3
InChIKeyYEIGJYVXLRNANO-UHFFFAOYSA-N
XLogP5.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
CID 122669241
7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 145183876
9b-(4-chlorophenyl)sulfonyl-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
CID 122669136
9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline
CID 134442530
2-[9b-(3-chlorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indol-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 122678550
1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]ethanamine
CID 134510911
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]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 122678670
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-amino-2-methylpropanamide
CID 134491519
tert-butyl (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]indole-3-carboxylate
CID 122669223
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]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
2-[(3aS,9bS)-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]acetic acid
CID 138592494
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid
CID 122669168

Frequently Asked Questions

What is the IUPAC name of 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The IUPAC name of 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole (CID 122678673) is 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole.
What is the SMILES notation for 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The canonical SMILES for 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole is Cc1ccc(S(=O)(=O)C23CCNC2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1.
What is the InChIKey of 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The InChIKey is YEIGJYVXLRNANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F7NO2S/c1-13-2-6-16(7-3-13)33(31,32)19-10-11-30-18(19)9-4-14-12-15(5-8-17(14)19)20(23,21(24,25)26)22(27,28)29/h2-3,5-8,12,18,30H,4,9-11H2,1H3.
What are the key properties of 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 495.46 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 122678673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).