3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide

C24H15F3N4O3S — CID 71719353

IUPAC3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccnc(C(F)(F)F)n2)ccc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C24H15F3N4O3S/c25-24(26,27)23-29-13-12-22(30-23)31-35(32,33)18-10-11-20(17(14-18)15-28)34-21-9-5-4-8-19(21)16-6-2-1-3-7-16/h1-14H,(H,29,30,31)
InChIKeyQZQKWVNEEVAMCF-UHFFFAOYSA-N
MW496.47 g/mol
LogP5.63
Rot. Bonds6

About 3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide

3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 71719353) has the molecular formula C24H15F3N4O3S and a molecular weight of 496.47 g/mol. Its IUPAC name is 3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID71719353
Molecular FormulaC24H15F3N4O3S
Molecular Weight496.47 g/mol
Exact Mass496.08
IUPAC Name3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccnc(C(F)(F)F)n2)ccc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C24H15F3N4O3S/c25-24(26,27)23-29-13-12-22(30-23)31-35(32,33)18-10-11-20(17(14-18)15-28)34-21-9-5-4-8-19(21)16-6-2-1-3-7-16/h1-14H,(H,29,30,31)
InChIKeyQZQKWVNEEVAMCF-UHFFFAOYSA-N
XLogP5.63
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide
CID 71586033
3-cyano-N-(4-cyano-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide
CID 71718191
3-cyano-4-(2-phenylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide
CID 71717531
3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide
CID 71717547
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide
CID 71718141
3-cyano-N-(5-methylpyrimidin-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
CID 71719332
3-cyano-N-(5-methylpyrimidin-4-yl)-4-(2-phenylphenoxy)benzenesulfonamide
CID 71719934
3-cyano-4-(2-cyclopropyl-4-fluorophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 71719955
3-cyano-N-(5-cyanopyrimidin-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
CID 71720554
3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
CID 71720578
3-cyano-N-(5-fluoropyrimidin-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
CID 71720580
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide
CID 71720585

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (CID 71719353) is 3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ccnc(C(F)(F)F)n2)ccc1Oc1ccccc1-c1ccccc1.
What is the InChIKey of 3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is QZQKWVNEEVAMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O3S/c25-24(26,27)23-29-13-12-22(30-23)31-35(32,33)18-10-11-20(17(14-18)15-28)34-21-9-5-4-8-19(21)16-6-2-1-3-7-16/h1-14H,(H,29,30,31).
What are the key properties of 3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 496.47 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(2-phenylphenoxy)-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 71719353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).