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

C21H21ClN6O3S — CID 42674188

IUPACN-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCOCc1nc(NCCNS(=O)(=O)c2ccccc2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C21H21ClN6O3S/c1-31-14-19-26-20(23-11-12-25-32(29,30)15-7-3-2-4-8-15)16-13-24-28(21(16)27-19)18-10-6-5-9-17(18)22/h2-10,13,25H,11-12,14H2,1H3,(H,23,26,27)
InChIKeyKUDBRMYGVWEPTH-UHFFFAOYSA-N
MW472.96 g/mol
LogP3.01
Rot. Bonds9

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

N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 42674188) has the molecular formula C21H21ClN6O3S and a molecular weight of 472.96 g/mol. Its IUPAC name is N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID42674188
Molecular FormulaC21H21ClN6O3S
Molecular Weight472.96 g/mol
Exact Mass472.11
IUPAC NameN-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCOCc1nc(NCCNS(=O)(=O)c2ccccc2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C21H21ClN6O3S/c1-31-14-19-26-20(23-11-12-25-32(29,30)15-7-3-2-4-8-15)16-13-24-28(21(16)27-19)18-10-6-5-9-17(18)22/h2-10,13,25H,11-12,14H2,1H3,(H,23,26,27)
InChIKeyKUDBRMYGVWEPTH-UHFFFAOYSA-N
XLogP3.01
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 42674188) is N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is COCc1nc(NCCNS(=O)(=O)c2ccccc2)c2cnn(-c3ccccc3Cl)c2n1.
What is the InChIKey of N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is KUDBRMYGVWEPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3S/c1-31-14-19-26-20(23-11-12-25-32(29,30)15-7-3-2-4-8-15)16-13-24-28(21(16)27-19)18-10-6-5-9-17(18)22/h2-10,13,25H,11-12,14H2,1H3,(H,23,26,27).
What are the key properties of N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 472.96 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 42674188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).