3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide

C24H15F3N4O3S — CID 71720578

IUPAC3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ncn2)ccc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C24H15F3N4O3S/c25-24(26,27)22-13-23(30-15-29-22)31-35(32,33)18-10-11-20(17(12-18)14-28)34-21-9-5-4-8-19(21)16-6-2-1-3-7-16/h1-13,15H,(H,29,30,31)
InChIKeyQKZQBUSQYUNZBI-UHFFFAOYSA-N
MW496.47 g/mol
LogP5.63
Rot. Bonds6

About 3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide

3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 71720578) has the molecular formula C24H15F3N4O3S and a molecular weight of 496.47 g/mol. Its IUPAC name is 3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID71720578
Molecular FormulaC24H15F3N4O3S
Molecular Weight496.47 g/mol
Exact Mass496.08
IUPAC Name3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ncn2)ccc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C24H15F3N4O3S/c25-24(26,27)22-13-23(30-15-29-22)31-35(32,33)18-10-11-20(17(12-18)14-28)34-21-9-5-4-8-19(21)16-6-2-1-3-7-16/h1-13,15H,(H,29,30,31)
InChIKeyQKZQBUSQYUNZBI-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

3-cyano-4-(2-phenylphenoxy)-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 59436540
3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
CID 71717541
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(2-phenylphenoxy)benzenesulfonamide
CID 71716792
3-cyano-4-(2-fluorophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009901
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 71720610
3-cyano-4-(2-cyanophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide;formic acid
CID 86291972
3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717493
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 86292161
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide
CID 118009963
3-cyano-4-(2,3-difluoro-4-methylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009961
3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716276
3-cyano-4-[(6-phenyl-4-pyridin-4-yl-3-pyridinyl)oxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90099750

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (CID 71720578) is 3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ncn2)ccc1Oc1ccccc1-c1ccccc1.
What is the InChIKey of 3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is QKZQBUSQYUNZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O3S/c25-24(26,27)22-13-23(30-15-29-22)31-35(32,33)18-10-11-20(17(12-18)14-28)34-21-9-5-4-8-19(21)16-6-2-1-3-7-16/h1-13,15H,(H,29,30,31).
What are the key properties of 3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
3-cyano-4-(2-phenylphenoxy)-N-[6-(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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 71720578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).