N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C22H23ClN6O2S — CID 42677286

IUPACN-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCC(C)c1nc(NCCNS(=O)(=O)c2ccccc2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C22H23ClN6O2S/c1-15(2)20-27-21(24-12-13-26-32(30,31)16-8-4-3-5-9-16)17-14-25-29(22(17)28-20)19-11-7-6-10-18(19)23/h3-11,14-15,26H,12-13H2,1-2H3,(H,24,27,28)
InChIKeyDESXSCFEEGMZJW-UHFFFAOYSA-N
MW470.99 g/mol
LogP3.98
Rot. Bonds8

About N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 42677286) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID42677286
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC NameN-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCC(C)c1nc(NCCNS(=O)(=O)c2ccccc2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C22H23ClN6O2S/c1-15(2)20-27-21(24-12-13-26-32(30,31)16-8-4-3-5-9-16)17-14-25-29(22(17)28-20)19-11-7-6-10-18(19)23/h3-11,14-15,26H,12-13H2,1-2H3,(H,24,27,28)
InChIKeyDESXSCFEEGMZJW-UHFFFAOYSA-N
XLogP3.98
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 42677286) is N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is CC(C)c1nc(NCCNS(=O)(=O)c2ccccc2)c2cnn(-c3ccccc3Cl)c2n1.
What is the InChIKey of N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is DESXSCFEEGMZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-15(2)20-27-21(24-12-13-26-32(30,31)16-8-4-3-5-9-16)17-14-25-29(22(17)28-20)19-11-7-6-10-18(19)23/h3-11,14-15,26H,12-13H2,1-2H3,(H,24,27,28).
What are the key properties of N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 470.99 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 42677286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).