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

C25H18N6O4S — CID 22086914

IUPAC2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILES[C-]#[N+]c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cnc12
InChIInChI=1S/C25H18N6O4S/c1-27-24-22-23(31(29-24)18-11-13-19(35-2)14-12-18)25(32)30(15-28-22)17-9-7-16(8-10-17)20-5-3-4-6-21(20)36(26,33)34/h3-15H,2H3,(H2,26,33,34)
InChIKeyXQASROZYSUFTPJ-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.45
Rot. Bonds5

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

2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 22086914) has the molecular formula C25H18N6O4S and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
PubChem CID22086914
Molecular FormulaC25H18N6O4S
Molecular Weight498.52 g/mol
Exact Mass498.11
IUPAC Name2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILES[C-]#[N+]c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cnc12
InChIInChI=1S/C25H18N6O4S/c1-27-24-22-23(31(29-24)18-11-13-19(35-2)14-12-18)25(32)30(15-28-22)17-9-7-16(8-10-17)20-5-3-4-6-21(20)36(26,33)34/h3-15H,2H3,(H2,26,33,34)
InChIKeyXQASROZYSUFTPJ-UHFFFAOYSA-N
XLogP3.45
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one
CID 59058809
2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 22086916
2-[4-[1-(4-methoxyphenyl)-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzenesulfonamide
CID 18753806
1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 18754092
1-(4-methoxyphenyl)-3-methyl-6-[4-(2-methylimidazol-1-yl)phenyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 22086993
7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one
CID 18753728
3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide
CID 10311500
2-[4-[(3-methoxy-5-methylpyrazin-2-yl)methoxy]phenyl]benzenesulfonamide
CID 91326938
2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide
CID 173207146
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-(4-methoxyphenyl)phenanthro[9,10-d]imidazole
CID 175875241
4-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-one
CID 101148539

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 22086914) is 2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is [C-]#[N+]c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cnc12.
What is the InChIKey of 2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is XQASROZYSUFTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O4S/c1-27-24-22-23(31(29-24)18-11-13-19(35-2)14-12-18)25(32)30(15-28-22)17-9-7-16(8-10-17)20-5-3-4-6-21(20)36(26,33)34/h3-15H,2H3,(H2,26,33,34).
What are the key properties of 2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 498.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22086914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).