N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C17H11F3N4O4S — CID 11965619

IUPACN-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3cccc(C#N)c3)cc2c1=O
InChIInChI=1S/C17H11F3N4O4S/c1-29(27,28)23-24-15(25)12-6-11(10-4-2-3-9(5-10)8-21)13(17(18,19)20)7-14(12)22-16(24)26/h2-7,23H,1H3,(H,22,26)
InChIKeyALMHAHVEACEDTJ-UHFFFAOYSA-N
MW424.36 g/mol
LogP1.75
Rot. Bonds3

About N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11965619) has the molecular formula C17H11F3N4O4S and a molecular weight of 424.36 g/mol. Its IUPAC name is N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11965619
Molecular FormulaC17H11F3N4O4S
Molecular Weight424.36 g/mol
Exact Mass424.05
IUPAC NameN-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3cccc(C#N)c3)cc2c1=O
InChIInChI=1S/C17H11F3N4O4S/c1-29(27,28)23-24-15(25)12-6-11(10-4-2-3-9(5-10)8-21)13(17(18,19)20)7-14(12)22-16(24)26/h2-7,23H,1H3,(H,22,26)
InChIKeyALMHAHVEACEDTJ-UHFFFAOYSA-N
XLogP1.75
TPSA124.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-hydroxypyrazole;N-[6-(2-hydroxypyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 159076420
N-[6-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 59164534
6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532871
2-[9-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155377871
3-[8-cyano-11-oxo-5-propan-2-yl-2-(trifluoromethyl)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
CID 170295945
3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 160844711
N-[6-amino-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide;[1-[3-(methanesulfonamido)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-6-yl]pyrrol-3-yl]methyl acetate
CID 158833174
N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide
CID 45381814
5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146238202
3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377888
N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
CID 150605400
4-(3-cyanophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584520

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 11965619) is N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3cccc(C#N)c3)cc2c1=O.
What is the InChIKey of N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is ALMHAHVEACEDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O4S/c1-29(27,28)23-24-15(25)12-6-11(10-4-2-3-9(5-10)8-21)13(17(18,19)20)7-14(12)22-16(24)26/h2-7,23H,1H3,(H,22,26).
What are the key properties of N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 424.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-cyanophenyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11965619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).