4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C19H17ClN6O2S — CID 15954999

IUPAC4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H17ClN6O2S/c20-14-2-1-3-15(10-14)26-19-17(11-25-26)18(23-12-24-19)22-9-8-13-4-6-16(7-5-13)29(21,27)28/h1-7,10-12H,8-9H2,(H2,21,27,28)(H,22,23,24)
InChIKeyVZLTUUMLBFGJCQ-UHFFFAOYSA-N
MW428.91 g/mol
LogP2.77
Rot. Bonds6

About 4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 15954999) has the molecular formula C19H17ClN6O2S and a molecular weight of 428.91 g/mol. Its IUPAC name is 4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID15954999
Molecular FormulaC19H17ClN6O2S
Molecular Weight428.91 g/mol
Exact Mass428.08
IUPAC Name4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H17ClN6O2S/c20-14-2-1-3-15(10-14)26-19-17(11-25-26)18(23-12-24-19)22-9-8-13-4-6-16(7-5-13)29(21,27)28/h1-7,10-12H,8-9H2,(H2,21,27,28)(H,22,23,24)
InChIKeyVZLTUUMLBFGJCQ-UHFFFAOYSA-N
XLogP2.77
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 15954999) is 4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is VZLTUUMLBFGJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2S/c20-14-2-1-3-15(10-14)26-19-17(11-25-26)18(23-12-24-19)22-9-8-13-4-6-16(7-5-13)29(21,27)28/h1-7,10-12H,8-9H2,(H2,21,27,28)(H,22,23,24).
What are the key properties of 4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 428.91 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 15954999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).