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

C21H18Cl2F7NO2S — CID 122669241

IUPAC9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1)C12CCNC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C21H17ClF7NO2S.ClH/c22-14-3-5-15(6-4-14)33(31,32)18-9-10-30-17(18)8-1-12-11-13(2-7-16(12)18)19(23,20(24,25)26)21(27,28)29;/h2-7,11,17,30H,1,8-10H2;1H
InChIKeyGLSXVVNOKPTTJW-UHFFFAOYSA-N
MW552.34 g/mol
LogP6.03
Rot. Bonds3

About 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

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 (PubChem CID 122669241) has the molecular formula C21H18Cl2F7NO2S and a molecular weight of 552.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
PubChem CID122669241
Molecular FormulaC21H18Cl2F7NO2S
Molecular Weight552.34 g/mol
Exact Mass551.03
IUPAC Name9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1)C12CCNC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C21H17ClF7NO2S.ClH/c22-14-3-5-15(6-4-14)33(31,32)18-9-10-30-17(18)8-1-12-11-13(2-7-16(12)18)19(23,20(24,25)26)21(27,28)29;/h2-7,11,17,30H,1,8-10H2;1H
InChIKeyGLSXVVNOKPTTJW-UHFFFAOYSA-N
XLogP6.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.34
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 145183876
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
[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone
CID 145184214
9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
CID 169426184
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
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]-1,1-dioxothian-4-amine
CID 164616982
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=S(=O)(c1ccc(Cl)cc1)C12CCNC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12.
What is the InChIKey of 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?
The InChIKey is GLSXVVNOKPTTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF7NO2S.ClH/c22-14-3-5-15(6-4-14)33(31,32)18-9-10-30-17(18)8-1-12-11-13(2-7-16(12)18)19(23,20(24,25)26)21(27,28)29;/h2-7,11,17,30H,1,8-10H2;1H.
What are the key properties of 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?
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 has a molecular weight of 552.34 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride is sourced from PubChem (CID 122669241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).