[6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

C21H15F4NO3S2 — CID 18188780

IUPAC[6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1cccc(F)c1)Oc1cccc(SC(F)(F)F)c1-2
InChIInChI=1S/C21H15F4NO3S2/c22-14-4-1-3-13(10-14)20-16-9-12(11-31(26,27)28)7-8-15(16)19-17(29-20)5-2-6-18(19)30-21(23,24)25/h1-10,20H,11H2,(H2,26,27,28)
InChIKeyXMPXQWYQMRGAJK-UHFFFAOYSA-N
MW469.48 g/mol
LogP5.37
Rot. Bonds4

About [6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

[6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188780) has the molecular formula C21H15F4NO3S2 and a molecular weight of 469.48 g/mol. Its IUPAC name is [6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188780
Molecular FormulaC21H15F4NO3S2
Molecular Weight469.48 g/mol
Exact Mass469.04
IUPAC Name[6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1cccc(F)c1)Oc1cccc(SC(F)(F)F)c1-2
InChIInChI=1S/C21H15F4NO3S2/c22-14-4-1-3-13(10-14)20-16-9-12(11-31(26,27)28)7-8-15(16)19-17(29-20)5-2-6-18(19)30-21(23,24)25/h1-10,20H,11H2,(H2,26,27,28)
InChIKeyXMPXQWYQMRGAJK-UHFFFAOYSA-N
XLogP5.37
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188780) is [6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is NS(=O)(=O)Cc1ccc2c(c1)C(c1cccc(F)c1)Oc1cccc(SC(F)(F)F)c1-2.
What is the InChIKey of [6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is XMPXQWYQMRGAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO3S2/c22-14-4-1-3-13(10-14)20-16-9-12(11-31(26,27)28)7-8-15(16)19-17(29-20)5-2-6-18(19)30-21(23,24)25/h1-10,20H,11H2,(H2,26,27,28).
What are the key properties of [6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 469.48 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).