4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide

C19H17N5O3S — CID 90114542

IUPAC4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4n[nH]c(C)c34)cc2)cc1
InChIInChI=1S/C19H17N5O3S/c1-12-17-18(20-11-21-19(17)23-22-12)13-3-5-14(6-4-13)24-28(25,26)16-9-7-15(27-2)8-10-16/h3-11,24H,1-2H3,(H,20,21,22,23)
InChIKeyJHOAVJRPUIOBPT-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.14
Rot. Bonds5

About 4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide

4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (PubChem CID 90114542) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
PubChem CID90114542
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4n[nH]c(C)c34)cc2)cc1
InChIInChI=1S/C19H17N5O3S/c1-12-17-18(20-11-21-19(17)23-22-12)13-3-5-14(6-4-13)24-28(25,26)16-9-7-15(27-2)8-10-16/h3-11,24H,1-2H3,(H,20,21,22,23)
InChIKeyJHOAVJRPUIOBPT-UHFFFAOYSA-N
XLogP3.14
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (CID 90114542) is 4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4n[nH]c(C)c34)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The InChIKey is JHOAVJRPUIOBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-12-17-18(20-11-21-19(17)23-22-12)13-3-5-14(6-4-13)24-28(25,26)16-9-7-15(27-2)8-10-16/h3-11,24H,1-2H3,(H,20,21,22,23).
What are the key properties of 4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide has a molecular weight of 395.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90114542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).