2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide

C27H17F6N5O5S — CID 162662562

IUPAC2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C27H17F6N5O5S/c28-26(29,30)41-20-11-9-18(10-12-20)35-23-15-17(13-14-34-23)24-36-25(43-37-24)16-5-7-19(8-6-16)38-44(39,40)22-4-2-1-3-21(22)42-27(31,32)33/h1-15,38H,(H,34,35)
InChIKeyGJMUNVAFIHYJAF-UHFFFAOYSA-N
MW637.52 g/mol
LogP7.14
Rot. Bonds9

About 2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide

2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 162662562) has the molecular formula C27H17F6N5O5S and a molecular weight of 637.52 g/mol. Its IUPAC name is 2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
PubChem CID162662562
Molecular FormulaC27H17F6N5O5S
Molecular Weight637.52 g/mol
Exact Mass637.09
IUPAC Name2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C27H17F6N5O5S/c28-26(29,30)41-20-11-9-18(10-12-20)35-23-15-17(13-14-34-23)24-36-25(43-37-24)16-5-7-19(8-6-16)38-44(39,40)22-4-2-1-3-21(22)42-27(31,32)33/h1-15,38H,(H,34,35)
InChIKeyGJMUNVAFIHYJAF-UHFFFAOYSA-N
XLogP7.14
TPSA128.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.52
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide
CID 162620900
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122287164
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296240
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoic acid
CID 18274848
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122291969
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296035
N-[4-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 4259954
N-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
CID 4897163
N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 42628828
N-methyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 3715374
2,2-dimethyl-N-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propanamide
CID 35185568
3-phenyl-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4-oxadiazole-5-carboxamide
CID 14998382

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide (CID 162662562) is 2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is GJMUNVAFIHYJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F6N5O5S/c28-26(29,30)41-20-11-9-18(10-12-20)35-23-15-17(13-14-34-23)24-36-25(43-37-24)16-5-7-19(8-6-16)38-44(39,40)22-4-2-1-3-21(22)42-27(31,32)33/h1-15,38H,(H,34,35).
What are the key properties of 2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 637.52 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 162662562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).