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

C22H18F3NO4S2 — CID 18188580

IUPAC[6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1cccc(C2Oc3cccc(SC(F)(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1
InChIInChI=1S/C22H18F3NO4S2/c1-29-15-5-2-4-14(11-15)21-17-10-13(12-32(26,27)28)8-9-16(17)20-18(30-21)6-3-7-19(20)31-22(23,24)25/h2-11,21H,12H2,1H3,(H2,26,27,28)
InChIKeyYOUQOYOENZQTOA-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.24
Rot. Bonds5

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

[6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188580) has the molecular formula C22H18F3NO4S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is [6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188580
Molecular FormulaC22H18F3NO4S2
Molecular Weight481.52 g/mol
Exact Mass481.06
IUPAC Name[6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1cccc(C2Oc3cccc(SC(F)(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1
InChIInChI=1S/C22H18F3NO4S2/c1-29-15-5-2-4-14(11-15)21-17-10-13(12-32(26,27)28)8-9-16(17)20-18(30-21)6-3-7-19(20)31-22(23,24)25/h2-11,21H,12H2,1H3,(H2,26,27,28)
InChIKeyYOUQOYOENZQTOA-UHFFFAOYSA-N
XLogP5.24
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188580) is [6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is COc1cccc(C2Oc3cccc(SC(F)(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1.
What is the InChIKey of [6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is YOUQOYOENZQTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S2/c1-29-15-5-2-4-14(11-15)21-17-10-13(12-32(26,27)28)8-9-16(17)20-18(30-21)6-3-7-19(20)31-22(23,24)25/h2-11,21H,12H2,1H3,(H2,26,27,28).
What are the key properties of [6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 481.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).