5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide

C21H16F3N5O3S — CID 77182024

IUPAC5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2S(N)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)33(27,31)32)28(2)20(30)29(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H2,27,31,32)
InChIKeySSOXHEHERPQVEQ-UHFFFAOYSA-N
MW475.45 g/mol
LogP3.64
Rot. Bonds3

About 5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide

5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide (PubChem CID 77182024) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is 5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide
PubChem CID77182024
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC Name5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2S(N)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)33(27,31)32)28(2)20(30)29(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H2,27,31,32)
InChIKeySSOXHEHERPQVEQ-UHFFFAOYSA-N
XLogP3.64
TPSA131.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide
CID 66734869
(4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 66601917
(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 67477444
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide
CID 122549152
4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 74930637
4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile
CID 159924944
5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride
CID 58133688
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 66647460
1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid
CID 174628296
(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
CID 42642582
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 58133834
3-ethylsulfonyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118697681

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide (CID 77182024) is 5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide is CC1=C(C#N)C(c2ccc(C#N)cc2S(N)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is SSOXHEHERPQVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)33(27,31)32)28(2)20(30)29(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H2,27,31,32).
What are the key properties of 5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide?
5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 475.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 77182024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).