7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine

C12H6Br2ClN3O2S — CID 88874274

IUPAC7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1c(Br)c(Br)c2c(Cl)ncnc21
InChIInChI=1S/C12H6Br2ClN3O2S/c13-9-8-11(15)16-6-17-12(8)18(10(9)14)21(19,20)7-4-2-1-3-5-7/h1-6H
InChIKeyMQMGYAOWQRUFGR-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.85
Rot. Bonds2

About 7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine

7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine (PubChem CID 88874274) has the molecular formula C12H6Br2ClN3O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine
PubChem CID88874274
Molecular FormulaC12H6Br2ClN3O2S
Molecular Weight451.53 g/mol
Exact Mass448.82
IUPAC Name7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1c(Br)c(Br)c2c(Cl)ncnc21
InChIInChI=1S/C12H6Br2ClN3O2S/c13-9-8-11(15)16-6-17-12(8)18(10(9)14)21(19,20)7-4-2-1-3-5-7/h1-6H
InChIKeyMQMGYAOWQRUFGR-UHFFFAOYSA-N
XLogP3.85
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine (CID 88874274) is 7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine is O=S(=O)(c1ccccc1)n1c(Br)c(Br)c2c(Cl)ncnc21.
What is the InChIKey of 7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine?
The InChIKey is MQMGYAOWQRUFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2ClN3O2S/c13-9-8-11(15)16-6-17-12(8)18(10(9)14)21(19,20)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine?
7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine has a molecular weight of 451.53 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 88874274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).