7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine

C12H7BrClN3O2S — CID 22484535

IUPAC7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1cc(Br)c2c(Cl)ncnc21
InChIInChI=1S/C12H7BrClN3O2S/c13-9-6-17(12-10(9)11(14)15-7-16-12)20(18,19)8-4-2-1-3-5-8/h1-7H
InChIKeyIXXOMMSCNWTOPX-UHFFFAOYSA-N
MW372.63 g/mol
LogP3.08
Rot. Bonds2

About 7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine

7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine (PubChem CID 22484535) has the molecular formula C12H7BrClN3O2S and a molecular weight of 372.63 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
PubChem CID22484535
Molecular FormulaC12H7BrClN3O2S
Molecular Weight372.63 g/mol
Exact Mass370.91
IUPAC Name7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1cc(Br)c2c(Cl)ncnc21
InChIInChI=1S/C12H7BrClN3O2S/c13-9-6-17(12-10(9)11(14)15-7-16-12)20(18,19)8-4-2-1-3-5-8/h1-7H
InChIKeyIXXOMMSCNWTOPX-UHFFFAOYSA-N
XLogP3.08
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.63
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine (CID 22484535) is 7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine is O=S(=O)(c1ccccc1)n1cc(Br)c2c(Cl)ncnc21.
What is the InChIKey of 7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
The InChIKey is IXXOMMSCNWTOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O2S/c13-9-6-17(12-10(9)11(14)15-7-16-12)20(18,19)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine has a molecular weight of 372.63 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 22484535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).