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

C21H16F3NO3S2 — CID 18188891

IUPAC[6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccccc1)Oc1cccc(SC(F)(F)F)c1-2
InChIInChI=1S/C21H16F3NO3S2/c22-21(23,24)29-18-8-4-7-17-19(18)15-10-9-13(12-30(25,26)27)11-16(15)20(28-17)14-5-2-1-3-6-14/h1-11,20H,12H2,(H2,25,26,27)
InChIKeyNGAYRRPMKLGIGK-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.24
Rot. Bonds4

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

[6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188891) has the molecular formula C21H16F3NO3S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is [6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188891
Molecular FormulaC21H16F3NO3S2
Molecular Weight451.49 g/mol
Exact Mass451.05
IUPAC Name[6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccccc1)Oc1cccc(SC(F)(F)F)c1-2
InChIInChI=1S/C21H16F3NO3S2/c22-21(23,24)29-18-8-4-7-17-19(18)15-10-9-13(12-30(25,26)27)11-16(15)20(28-17)14-5-2-1-3-6-14/h1-11,20H,12H2,(H2,25,26,27)
InChIKeyNGAYRRPMKLGIGK-UHFFFAOYSA-N
XLogP5.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188891) is [6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is NS(=O)(=O)Cc1ccc2c(c1)C(c1ccccc1)Oc1cccc(SC(F)(F)F)c1-2.
What is the InChIKey of [6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is NGAYRRPMKLGIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3S2/c22-21(23,24)29-18-8-4-7-17-19(18)15-10-9-13(12-30(25,26)27)11-16(15)20(28-17)14-5-2-1-3-6-14/h1-11,20H,12H2,(H2,25,26,27).
What are the key properties of [6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 451.49 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).