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

C21H15ClF3NO3S2 — CID 18188715

IUPAC[6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1cccc(Cl)c1)Oc1cccc(SC(F)(F)F)c1-2
InChIInChI=1S/C21H15ClF3NO3S2/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)
InChIKeyWZZZTBUDVBPZDK-UHFFFAOYSA-N
MW485.94 g/mol
LogP5.89
Rot. Bonds4

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

[6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188715) has the molecular formula C21H15ClF3NO3S2 and a molecular weight of 485.94 g/mol. Its IUPAC name is [6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188715
Molecular FormulaC21H15ClF3NO3S2
Molecular Weight485.94 g/mol
Exact Mass485.01
IUPAC Name[6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1cccc(Cl)c1)Oc1cccc(SC(F)(F)F)c1-2
InChIInChI=1S/C21H15ClF3NO3S2/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)
InChIKeyWZZZTBUDVBPZDK-UHFFFAOYSA-N
XLogP5.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(3-methoxyphenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188580
[6-(5-chlorothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188588
2-[6-(3-chlorophenyl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzenesulfonamide
CID 18188620
[6-(3-chlorophenyl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188654
[6-(3-fluorophenyl)-1-methylsulfanyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188658
[1-ethylsulfinyl-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188731
[1-chloro-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188775
[6-(3-fluorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188780
[6-phenyl-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188891
[6-(3-fluorophenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18189152
[6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18189187
[6-(3-chlorophenyl)-1-(difluoromethoxy)-7-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18189227

Frequently Asked Questions

What is the IUPAC name of [6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188715) is [6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is NS(=O)(=O)Cc1ccc2c(c1)C(c1cccc(Cl)c1)Oc1cccc(SC(F)(F)F)c1-2.
What is the InChIKey of [6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is WZZZTBUDVBPZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO3S2/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-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 485.94 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chlorophenyl)-1-(trifluoromethylsulfanyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).