5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one

C22H13F6NO3S — CID 86644585

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one
SMILESO=C1CN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H13F6NO3S/c23-21(24,25)13-9-14(22(26,27)28)11-15(10-13)33(31,32)29-12-20(30)18-7-2-1-5-16(18)17-6-3-4-8-19(17)29/h1-11H,12H2
InChIKeyXXMMTZUTEIIHGS-UHFFFAOYSA-N
MW485.41 g/mol
LogP5.78
Rot. Bonds2

About 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one

5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one (PubChem CID 86644585) has the molecular formula C22H13F6NO3S and a molecular weight of 485.41 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one
PubChem CID86644585
Molecular FormulaC22H13F6NO3S
Molecular Weight485.41 g/mol
Exact Mass485.05
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one
SMILESO=C1CN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H13F6NO3S/c23-21(24,25)13-9-14(22(26,27)28)11-15(10-13)33(31,32)29-12-20(30)18-7-2-1-5-16(18)17-6-3-4-8-19(17)29/h1-11H,12H2
InChIKeyXXMMTZUTEIIHGS-UHFFFAOYSA-N
XLogP5.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one (CID 86644585) is 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one is O=C1CN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one?
The InChIKey is XXMMTZUTEIIHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6NO3S/c23-21(24,25)13-9-14(22(26,27)28)11-15(10-13)33(31,32)29-12-20(30)18-7-2-1-5-16(18)17-6-3-4-8-19(17)29/h1-11H,12H2.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one?
5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one has a molecular weight of 485.41 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-6H-benzo[d][1]benzazepin-7-one is sourced from PubChem (CID 86644585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).