6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine

C22H18F3NO2S — CID 122218585

IUPAC6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3-c3ccc(C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C22H18F3NO2S/c1-15-6-9-19(10-7-15)29(27,28)26-13-16-4-2-3-5-20(16)21-11-8-18(22(23,24)25)12-17(21)14-26/h2-12H,13-14H2,1H3
InChIKeyHSBDAYLJPBNCID-UHFFFAOYSA-N
MW417.45 g/mol
LogP5.39
Rot. Bonds2

About 6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine

6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine (PubChem CID 122218585) has the molecular formula C22H18F3NO2S and a molecular weight of 417.45 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine
PubChem CID122218585
Molecular FormulaC22H18F3NO2S
Molecular Weight417.45 g/mol
Exact Mass417.10
IUPAC Name6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3-c3ccc(C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C22H18F3NO2S/c1-15-6-9-19(10-7-15)29(27,28)26-13-16-4-2-3-5-20(16)21-11-8-18(22(23,24)25)12-17(21)14-26/h2-12H,13-14H2,1H3
InChIKeyHSBDAYLJPBNCID-UHFFFAOYSA-N
XLogP5.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine
CID 102497360
6-[4-(trifluoromethyl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 121191252
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11382924
2-methyl-7-(trifluoromethyl)tetraphenylene
CID 162399376
2-methyl-7-(trifluoromethyl)-9,10-dihydrophenanthrene
CID 18377956
1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole
CID 134950378
1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-ol
CID 101392963
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
CID 59485705
2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 135021505

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine?
The IUPAC name of 6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine (CID 122218585) is 6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine?
The canonical SMILES for 6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine is Cc1ccc(S(=O)(=O)N2Cc3ccccc3-c3ccc(C(F)(F)F)cc3C2)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine?
The InChIKey is HSBDAYLJPBNCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO2S/c1-15-6-9-19(10-7-15)29(27,28)26-13-16-4-2-3-5-20(16)21-11-8-18(22(23,24)25)12-17(21)14-26/h2-12H,13-14H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine?
6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine has a molecular weight of 417.45 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine is sourced from PubChem (CID 122218585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).