N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide

C22H19F3N6O4S — CID 4830723

IUPACN-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)Cn2c(C(F)(F)F)nc3c(cnn3-c3ccccc3)c2=O)c1
InChIInChI=1S/C22H19F3N6O4S/c1-29(2)36(34,35)16-10-6-7-14(11-16)27-18(32)13-30-20(33)17-12-26-31(15-8-4-3-5-9-15)19(17)28-21(30)22(23,24)25/h3-12H,13H2,1-2H3,(H,27,32)
InChIKeyKTTPUANZPOBMNT-UHFFFAOYSA-N
MW520.49 g/mol
LogP2.49
Rot. Bonds6

About N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide

N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 4830723) has the molecular formula C22H19F3N6O4S and a molecular weight of 520.49 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
PubChem CID4830723
Molecular FormulaC22H19F3N6O4S
Molecular Weight520.49 g/mol
Exact Mass520.11
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)Cn2c(C(F)(F)F)nc3c(cnn3-c3ccccc3)c2=O)c1
InChIInChI=1S/C22H19F3N6O4S/c1-29(2)36(34,35)16-10-6-7-14(11-16)27-18(32)13-30-20(33)17-12-26-31(15-8-4-3-5-9-15)19(17)28-21(30)22(23,24)25/h3-12H,13H2,1-2H3,(H,27,32)
InChIKeyKTTPUANZPOBMNT-UHFFFAOYSA-N
XLogP2.49
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methylcyclohexyl)-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57399909
1-(4-Fluoro-phenyl)-5-{2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 650213
3-(5-(4-Chlorophenyl)-6-methyl-4-oxo-4,5-dihydropyrazolo[3,4-d]pyrimidin-1-yl)benzenesulfonamide
CID 23655076
5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 45268475
N-hexan-3-yl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57392882
2-[1-(4-Fluoro-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-N-isopropyl-acetamide
CID 1433534
N-cyclohexyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57392871
N-cyclohexyl-N-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57392872
N-benzyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57394598
5-[(4-methylphenyl)sulfonylamino]-N-pentan-3-yl-1-phenylpyrazole-4-carboxamide
CID 57399796
2-(1-(4-fluorophenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)-N-phenethylacetamide
CID 5310299
N-Benzyl-2-(4-oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetamide
CID 652824

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 4830723) is N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide is CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2c(C(F)(F)F)nc3c(cnn3-c3ccccc3)c2=O)c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The InChIKey is KTTPUANZPOBMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O4S/c1-29(2)36(34,35)16-10-6-7-14(11-16)27-18(32)13-30-20(33)17-12-26-31(15-8-4-3-5-9-15)19(17)28-21(30)22(23,24)25/h3-12H,13H2,1-2H3,(H,27,32).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 520.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-2-[4-oxo-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 4830723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).