1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine

C11H6ClIN4O2S — CID 135392866

IUPAC1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1nc(I)c2c(Cl)ncnc21
InChIInChI=1S/C11H6ClIN4O2S/c12-9-8-10(13)16-17(11(8)15-6-14-9)20(18,19)7-4-2-1-3-5-7/h1-6H
InChIKeyKICAWAPWTILJBA-UHFFFAOYSA-N
MW420.62 g/mol
LogP2.32
Rot. Bonds2

About 1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine

1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine (PubChem CID 135392866) has the molecular formula C11H6ClIN4O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine
PubChem CID135392866
Molecular FormulaC11H6ClIN4O2S
Molecular Weight420.62 g/mol
Exact Mass419.89
IUPAC Name1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1nc(I)c2c(Cl)ncnc21
InChIInChI=1S/C11H6ClIN4O2S/c12-9-8-10(13)16-17(11(8)15-6-14-9)20(18,19)7-4-2-1-3-5-7/h1-6H
InChIKeyKICAWAPWTILJBA-UHFFFAOYSA-N
XLogP2.32
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-3-bromo-4-chloropyrazolo[5,4-d]pyrimidine
CID 86053731
6-chloro-9-(4-phenylphenyl)sulfonylpurine
CID 71499314
3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole
CID 139331234
[4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174512935
7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 141235326
5-(benzenesulfonyl)-6-iodopyrrolo[2,3-b]pyrazine
CID 141293822
2-(benzenesulfonyl)-4-chloro-5-(diethylamino)pyridazin-3-one
CID 10991481
1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine
CID 87600724
4-chloro-7-phenylpyrrolo[2,3-d]pyrimidine
CID 101367074
1-(benzenesulfonyl)-4-chloro-2-iodopyrrole
CID 91051765
1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 121228709
1-[4-[[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 176840730

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine (CID 135392866) is 1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine is O=S(=O)(c1ccccc1)n1nc(I)c2c(Cl)ncnc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine?
The InChIKey is KICAWAPWTILJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClIN4O2S/c12-9-8-10(13)16-17(11(8)15-6-14-9)20(18,19)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine?
1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine has a molecular weight of 420.62 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-chloro-3-iodopyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 135392866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).