N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

C19H12F5NO5S2 — CID 164606752

IUPACN-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Oc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C19H12F5NO5S2/c20-12-8-13(21)10-14(9-12)30-18-11-16(31(26,27)19(22,23)24)6-7-17(18)25-32(28,29)15-4-2-1-3-5-15/h1-11,25H
InChIKeyPNBYAUCUBVJZMY-UHFFFAOYSA-N
MW493.43 g/mol
LogP4.85
Rot. Bonds6

About N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (PubChem CID 164606752) has the molecular formula C19H12F5NO5S2 and a molecular weight of 493.43 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
PubChem CID164606752
Molecular FormulaC19H12F5NO5S2
Molecular Weight493.43 g/mol
Exact Mass493.01
IUPAC NameN-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Oc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C19H12F5NO5S2/c20-12-8-13(21)10-14(9-12)30-18-11-16(31(26,27)19(22,23)24)6-7-17(18)25-32(28,29)15-4-2-1-3-5-15/h1-11,25H
InChIKeyPNBYAUCUBVJZMY-UHFFFAOYSA-N
XLogP4.85
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (CID 164606752) is N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Oc1cc(F)cc(F)c1)c1ccccc1.
What is the InChIKey of N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The InChIKey is PNBYAUCUBVJZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO5S2/c20-12-8-13(21)10-14(9-12)30-18-11-16(31(26,27)19(22,23)24)6-7-17(18)25-32(28,29)15-4-2-1-3-5-15/h1-11,25H.
What are the key properties of N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide has a molecular weight of 493.43 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 164606752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).