2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

C26H23N5O6S — CID 22086916

IUPAC2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCOOCc1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cnc12
InChIInChI=1S/C26H23N5O6S/c1-35-20-13-11-19(12-14-20)31-25-24(22(29-31)15-37-36-2)28-16-30(26(25)32)18-9-7-17(8-10-18)21-5-3-4-6-23(21)38(27,33)34/h3-14,16H,15H2,1-2H3,(H2,27,33,34)
InChIKeyINYBXZTUOVFYJD-UHFFFAOYSA-N
MW533.57 g/mol
LogP2.97
Rot. Bonds8

About 2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 22086916) has the molecular formula C26H23N5O6S and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
PubChem CID22086916
Molecular FormulaC26H23N5O6S
Molecular Weight533.57 g/mol
Exact Mass533.14
IUPAC Name2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCOOCc1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cnc12
InChIInChI=1S/C26H23N5O6S/c1-35-20-13-11-19(12-14-20)31-25-24(22(29-31)15-37-36-2)28-16-30(26(25)32)18-9-7-17(8-10-18)21-5-3-4-6-23(21)38(27,33)34/h3-14,16H,15H2,1-2H3,(H2,27,33,34)
InChIKeyINYBXZTUOVFYJD-UHFFFAOYSA-N
XLogP2.97
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 22086914
6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one
CID 59058809
2-[4-[1-(4-methoxyphenyl)-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzenesulfonamide
CID 18753806
2-[4-[(3-methoxy-5-methylpyrazin-2-yl)methoxy]phenyl]benzenesulfonamide
CID 91326938
1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 18754092
7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one
CID 18753728
1-(4-methoxyphenyl)-3-methyl-6-[4-(2-methylimidazol-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 22086993
ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate
CID 20760220
3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide
CID 10311500
2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide
CID 173207146
1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one
CID 70030178
3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole
CID 175875241

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 22086916) is 2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is COOCc1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cnc12.
What is the InChIKey of 2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is INYBXZTUOVFYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O6S/c1-35-20-13-11-19(12-14-20)31-25-24(22(29-31)15-37-36-2)28-16-30(26(25)32)18-9-7-17(8-10-18)21-5-3-4-6-23(21)38(27,33)34/h3-14,16H,15H2,1-2H3,(H2,27,33,34).
What are the key properties of 2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 533.57 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22086916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).