N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

C20H13F6NO5S2 — CID 166631233

IUPACN-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C20H13F6NO5S2/c21-19(22,23)13-6-8-14(9-7-13)32-18-12-16(33(28,29)20(24,25)26)10-11-17(18)27-34(30,31)15-4-2-1-3-5-15/h1-12,27H
InChIKeyPTMJRZJRBKYNLW-UHFFFAOYSA-N
MW525.45 g/mol
LogP5.59
Rot. Bonds6

About N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (PubChem CID 166631233) has the molecular formula C20H13F6NO5S2 and a molecular weight of 525.45 g/mol. Its IUPAC name is N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
PubChem CID166631233
Molecular FormulaC20H13F6NO5S2
Molecular Weight525.45 g/mol
Exact Mass525.01
IUPAC NameN-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C20H13F6NO5S2/c21-19(22,23)13-6-8-14(9-7-13)32-18-12-16(33(28,29)20(24,25)26)10-11-17(18)27-34(30,31)15-4-2-1-3-5-15/h1-12,27H
InChIKeyPTMJRZJRBKYNLW-UHFFFAOYSA-N
XLogP5.59
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

SLC6A19 inhibitor 39
CID 164606752
N-[2-phenoxy-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166626061
N-[2-(3-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166626417
N-[2-(4-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166626636
N-[2-(4-fluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166630130
N-[2-(3-methylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166630381
N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166630449
N-[2-phenylmethoxy-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166632544
N-[2-(3,4-difluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166634940
N-[2-(3-fluorophenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166635050
N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166635866
2-[[(E)-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]sulfonylamino]benzenesulfonamide
CID 57751096

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (CID 166631233) is N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The InChIKey is PTMJRZJRBKYNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6NO5S2/c21-19(22,23)13-6-8-14(9-7-13)32-18-12-16(33(28,29)20(24,25)26)10-11-17(18)27-34(30,31)15-4-2-1-3-5-15/h1-12,27H.
What are the key properties of N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide has a molecular weight of 525.45 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(trifluoromethyl)phenoxy]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166631233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).