4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide

C21H16F5NO4S — CID 23451308

IUPAC4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide
SMILESCOc1cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1C(F)(F)F
InChIInChI=1S/C21H16F5NO4S/c1-30-18-7-12(8-19(31-2)20(18)21(24,25)26)15-10-17(23)16(22)9-14(15)11-3-5-13(6-4-11)32(27,28)29/h3-10H,1-2H3,(H2,27,28,29)
InChIKeyYKOXFVSIYWHVMC-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.98
Rot. Bonds5

About 4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide

4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide (PubChem CID 23451308) has the molecular formula C21H16F5NO4S and a molecular weight of 473.42 g/mol. Its IUPAC name is 4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide
PubChem CID23451308
Molecular FormulaC21H16F5NO4S
Molecular Weight473.42 g/mol
Exact Mass473.07
IUPAC Name4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide
SMILESCOc1cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1C(F)(F)F
InChIInChI=1S/C21H16F5NO4S/c1-30-18-7-12(8-19(31-2)20(18)21(24,25)26)15-10-17(23)16(22)9-14(15)11-3-5-13(6-4-11)32(27,28)29/h3-10H,1-2H3,(H2,27,28,29)
InChIKeyYKOXFVSIYWHVMC-UHFFFAOYSA-N
XLogP4.98
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The IUPAC name of 4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide (CID 23451308) is 4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide is COc1cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1C(F)(F)F.
What is the InChIKey of 4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The InChIKey is YKOXFVSIYWHVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5NO4S/c1-30-18-7-12(8-19(31-2)20(18)21(24,25)26)15-10-17(23)16(22)9-14(15)11-3-5-13(6-4-11)32(27,28)29/h3-10H,1-2H3,(H2,27,28,29).
What are the key properties of 4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide has a molecular weight of 473.42 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 23451308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).