4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide

C13H13ClN6O2S — CID 156539552

IUPAC4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCn1nc(Cl)c2c(C(N)c3ccc(S(N)(=O)=O)cc3)ncnc21
InChIInChI=1S/C13H13ClN6O2S/c1-20-13-9(12(14)19-20)11(17-6-18-13)10(15)7-2-4-8(5-3-7)23(16,21)22/h2-6,10H,15H2,1H3,(H2,16,21,22)
InChIKeySRYUFZDUWXUJQZ-UHFFFAOYSA-N
MW352.81 g/mol
LogP0.71
Rot. Bonds3

About 4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide

4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 156539552) has the molecular formula C13H13ClN6O2S and a molecular weight of 352.81 g/mol. Its IUPAC name is 4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID156539552
Molecular FormulaC13H13ClN6O2S
Molecular Weight352.81 g/mol
Exact Mass352.05
IUPAC Name4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCn1nc(Cl)c2c(C(N)c3ccc(S(N)(=O)=O)cc3)ncnc21
InChIInChI=1S/C13H13ClN6O2S/c1-20-13-9(12(14)19-20)11(17-6-18-13)10(15)7-2-4-8(5-3-7)23(16,21)22/h2-6,10H,15H2,1H3,(H2,16,21,22)
InChIKeySRYUFZDUWXUJQZ-UHFFFAOYSA-N
XLogP0.71
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.81
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide (CID 156539552) is 4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide is Cn1nc(Cl)c2c(C(N)c3ccc(S(N)(=O)=O)cc3)ncnc21.
What is the InChIKey of 4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is SRYUFZDUWXUJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O2S/c1-20-13-9(12(14)19-20)11(17-6-18-13)10(15)7-2-4-8(5-3-7)23(16,21)22/h2-6,10H,15H2,1H3,(H2,16,21,22).
What are the key properties of 4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide?
4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 352.81 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(3-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 156539552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).