6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride

C13H11ClIN3O2S — CID 175965023

IUPAC6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2c(I)cc3cncnc32)cc1.Cl
InChIInChI=1S/C13H10IN3O2S.ClH/c1-9-2-4-11(5-3-9)20(18,19)17-12(14)6-10-7-15-8-16-13(10)17;/h2-8H,1H3;1H
InChIKeyQRQPPPXZGWCZDE-UHFFFAOYSA-N
MW435.67 g/mol
LogP3.00
Rot. Bonds2

About 6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride

6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride (PubChem CID 175965023) has the molecular formula C13H11ClIN3O2S and a molecular weight of 435.67 g/mol. Its IUPAC name is 6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride
PubChem CID175965023
Molecular FormulaC13H11ClIN3O2S
Molecular Weight435.67 g/mol
Exact Mass434.93
IUPAC Name6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2c(I)cc3cncnc32)cc1.Cl
InChIInChI=1S/C13H10IN3O2S.ClH/c1-9-2-4-11(5-3-9)20(18,19)17-12(14)6-10-7-15-8-16-13(10)17;/h2-8H,1H3;1H
InChIKeyQRQPPPXZGWCZDE-UHFFFAOYSA-N
XLogP3.00
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.67
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 130398357
1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridine
CID 121228726
7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine
CID 141396849
2-bromo-6-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine
CID 58557085
5-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 151827977
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde
CID 175864006
2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine
CID 158086838
11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
CID 159563906
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine
CID 177130136
1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 121228709
[6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]methanol
CID 129186694

Frequently Asked Questions

What is the IUPAC name of 6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride?
The IUPAC name of 6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride (CID 175965023) is 6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride.
What is the SMILES notation for 6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride?
The canonical SMILES for 6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride is Cc1ccc(S(=O)(=O)n2c(I)cc3cncnc32)cc1.Cl.
What is the InChIKey of 6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride?
The InChIKey is QRQPPPXZGWCZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O2S.ClH/c1-9-2-4-11(5-3-9)20(18,19)17-12(14)6-10-7-15-8-16-13(10)17;/h2-8H,1H3;1H.
What are the key properties of 6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride?
6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride has a molecular weight of 435.67 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride is sourced from PubChem (CID 175965023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).