7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine

C14H12IN3O2S — CID 10597822

IUPAC7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(C)c2c(I)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C14H12IN3O2S/c1-9-13-12(15)8-18(14(13)17-10(2)16-9)21(19,20)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyQHUBIHNPXCGTOW-UHFFFAOYSA-N
MW413.24 g/mol
LogP2.89
Rot. Bonds2

About 7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine

7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine (PubChem CID 10597822) has the molecular formula C14H12IN3O2S and a molecular weight of 413.24 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine
PubChem CID10597822
Molecular FormulaC14H12IN3O2S
Molecular Weight413.24 g/mol
Exact Mass412.97
IUPAC Name7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(C)c2c(I)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C14H12IN3O2S/c1-9-13-12(15)8-18(14(13)17-10(2)16-9)21(19,20)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyQHUBIHNPXCGTOW-UHFFFAOYSA-N
XLogP2.89
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 52.89
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

7-(benzenesulfonyl)-5-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 135283806
4-chloro-3-iodo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 118190050
7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137288248
4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]morpholine
CID 67051512
1-(benzenesulfonyl)-2-methylsulfonylpyrrole
CID 121219466
1-(benzenesulfonyl)-4-chloro-2-iodopyrrole
CID 91051765
1-(benzenesulfonyl)-7-chloro-5-fluoro-4-methylindole-3-carboxylic acid
CID 59596745
4-fluoro-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 146169459
7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 141251042
1-(benzenesulfonyl)-4-iodoindole-3-carbaldehyde
CID 170556036
3-(benzenesulfonyl)imidazol-4-ol
CID 57236150
7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 155686533

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine (CID 10597822) is 7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine is Cc1nc(C)c2c(I)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine?
The InChIKey is QHUBIHNPXCGTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3O2S/c1-9-13-12(15)8-18(14(13)17-10(2)16-9)21(19,20)11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of 7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine?
7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine has a molecular weight of 413.24 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 10597822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).