[6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

C23H20F3NO5S2 — CID 18188789

IUPAC[6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1ccc(C2Oc3cccc(SC(F)(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)cc1OC
InChIInChI=1S/C23H20F3NO5S2/c1-30-17-9-7-14(11-19(17)31-2)22-16-10-13(12-34(27,28)29)6-8-15(16)21-18(32-22)4-3-5-20(21)33-23(24,25)26/h3-11,22H,12H2,1-2H3,(H2,27,28,29)
InChIKeyFJENPVPHYGMLOJ-UHFFFAOYSA-N
MW511.54 g/mol
LogP5.25
Rot. Bonds6

About [6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

[6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188789) has the molecular formula C23H20F3NO5S2 and a molecular weight of 511.54 g/mol. Its IUPAC name is [6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188789
Molecular FormulaC23H20F3NO5S2
Molecular Weight511.54 g/mol
Exact Mass511.07
IUPAC Name[6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1ccc(C2Oc3cccc(SC(F)(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)cc1OC
InChIInChI=1S/C23H20F3NO5S2/c1-30-17-9-7-14(11-19(17)31-2)22-16-10-13(12-34(27,28)29)6-8-15(16)21-18(32-22)4-3-5-20(21)33-23(24,25)26/h3-11,22H,12H2,1-2H3,(H2,27,28,29)
InChIKeyFJENPVPHYGMLOJ-UHFFFAOYSA-N
XLogP5.25
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188789) is [6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is COc1ccc(C2Oc3cccc(SC(F)(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)cc1OC.
What is the InChIKey of [6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is FJENPVPHYGMLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO5S2/c1-30-17-9-7-14(11-19(17)31-2)22-16-10-13(12-34(27,28)29)6-8-15(16)21-18(32-22)4-3-5-20(21)33-23(24,25)26/h3-11,22H,12H2,1-2H3,(H2,27,28,29).
What are the key properties of [6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 511.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dimethoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).