1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide

C20H13F6NO2S — CID 11316755

IUPAC1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc2c(/C=C/c3cccc(C(F)(F)F)c3)cccc2c1)C(F)(F)F
InChIInChI=1S/C20H13F6NO2S/c21-19(22,23)16-6-1-3-13(11-16)7-8-14-4-2-5-15-12-17(9-10-18(14)15)27-30(28,29)20(24,25)26/h1-12,27H/b8-7+
InChIKeyAODCPCXAXXTYQH-BQYQJAHWSA-N
MW445.38 g/mol
LogP6.29
Rot. Bonds4

About 1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide

1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide (PubChem CID 11316755) has the molecular formula C20H13F6NO2S and a molecular weight of 445.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide
PubChem CID11316755
Molecular FormulaC20H13F6NO2S
Molecular Weight445.38 g/mol
Exact Mass445.06
IUPAC Name1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc2c(/C=C/c3cccc(C(F)(F)F)c3)cccc2c1)C(F)(F)F
InChIInChI=1S/C20H13F6NO2S/c21-19(22,23)16-6-1-3-13(11-16)7-8-14-4-2-5-15-12-17(9-10-18(14)15)27-30(28,29)20(24,25)26/h1-12,27H/b8-7+
InChIKeyAODCPCXAXXTYQH-BQYQJAHWSA-N
XLogP6.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide (CID 11316755) is 1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide is O=S(=O)(Nc1ccc2c(/C=C/c3cccc(C(F)(F)F)c3)cccc2c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide?
The InChIKey is AODCPCXAXXTYQH-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H13F6NO2S/c21-19(22,23)16-6-1-3-13(11-16)7-8-14-4-2-5-15-12-17(9-10-18(14)15)27-30(28,29)20(24,25)26/h1-12,27H/b8-7+.
What are the key properties of 1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide has a molecular weight of 445.38 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 11316755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).