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

C21H18ClF6NO3S — CID 122678550

IUPAC2-[9b-(3-chlorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indol-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1cccc(Cl)c1)C12CCNC1CCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C21H18ClF6NO3S/c22-14-2-1-3-15(11-14)33(31,32)18-8-9-29-17(18)7-4-12-10-13(5-6-16(12)18)19(30,20(23,24)25)21(26,27)28/h1-3,5-6,10-11,17,29-30H,4,7-9H2
InChIKeyWPGRGCQUMYDSBP-UHFFFAOYSA-N
MW513.89 g/mol
LogP4.63
Rot. Bonds3

About 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

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 (PubChem CID 122678550) has the molecular formula C21H18ClF6NO3S and a molecular weight of 513.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[9b-(3-chlorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indol-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID122678550
Molecular FormulaC21H18ClF6NO3S
Molecular Weight513.89 g/mol
Exact Mass513.06
IUPAC Name2-[9b-(3-chlorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indol-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1cccc(Cl)c1)C12CCNC1CCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C21H18ClF6NO3S/c22-14-2-1-3-15(11-14)33(31,32)18-8-9-29-17(18)7-4-12-10-13(5-6-16(12)18)19(30,20(23,24)25)21(26,27)28/h1-3,5-6,10-11,17,29-30H,4,7-9H2
InChIKeyWPGRGCQUMYDSBP-UHFFFAOYSA-N
XLogP4.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.89
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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
9b-(4-chlorophenyl)sulfonyl-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
CID 122669136
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
4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122678707
7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 145183876
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
9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
CID 169426184
1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone
CID 122675974
cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
CID 145184112
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
(3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 158101934
2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122680613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(c1cccc(Cl)c1)C12CCNC1CCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc12.
What is the InChIKey of 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?
The InChIKey is WPGRGCQUMYDSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF6NO3S/c22-14-2-1-3-15(11-14)33(31,32)18-8-9-29-17(18)7-4-12-10-13(5-6-16(12)18)19(30,20(23,24)25)21(26,27)28/h1-3,5-6,10-11,17,29-30H,4,7-9H2.
What are the key properties of 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?
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 has a molecular weight of 513.89 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122678550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).