N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

C20H15F4NO6S2 — CID 166635866

IUPACN-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESCOc1cc(F)cc(Oc2cc(S(=O)(=O)C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H15F4NO6S2/c1-30-14-9-13(21)10-15(11-14)31-19-12-17(32(26,27)20(22,23)24)7-8-18(19)25-33(28,29)16-5-3-2-4-6-16/h2-12,25H,1H3
InChIKeyZLSFBMLEVMGBJA-UHFFFAOYSA-N
MW505.47 g/mol
LogP4.72
Rot. Bonds7

About N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (PubChem CID 166635866) has the molecular formula C20H15F4NO6S2 and a molecular weight of 505.47 g/mol. Its IUPAC name is N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
PubChem CID166635866
Molecular FormulaC20H15F4NO6S2
Molecular Weight505.47 g/mol
Exact Mass505.03
IUPAC NameN-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESCOc1cc(F)cc(Oc2cc(S(=O)(=O)C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H15F4NO6S2/c1-30-14-9-13(21)10-15(11-14)31-19-12-17(32(26,27)20(22,23)24)7-8-18(19)25-33(28,29)16-5-3-2-4-6-16/h2-12,25H,1H3
InChIKeyZLSFBMLEVMGBJA-UHFFFAOYSA-N
XLogP4.72
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (CID 166635866) is N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is COc1cc(F)cc(Oc2cc(S(=O)(=O)C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The InChIKey is ZLSFBMLEVMGBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO6S2/c1-30-14-9-13(21)10-15(11-14)31-19-12-17(32(26,27)20(22,23)24)7-8-18(19)25-33(28,29)16-5-3-2-4-6-16/h2-12,25H,1H3.
What are the key properties of N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide has a molecular weight of 505.47 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166635866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).