7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine

C12H8BrN3O2S — CID 90418589

IUPAC7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(Br)ncnc21
InChIInChI=1S/C12H8BrN3O2S/c13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9/h1-8H
InChIKeySZEGRLSZVHKEET-UHFFFAOYSA-N
MW338.19 g/mol
LogP2.43
Rot. Bonds2

About 7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine

7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine (PubChem CID 90418589) has the molecular formula C12H8BrN3O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine
PubChem CID90418589
Molecular FormulaC12H8BrN3O2S
Molecular Weight338.19 g/mol
Exact Mass336.95
IUPAC Name7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(Br)ncnc21
InChIInChI=1S/C12H8BrN3O2S/c13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9/h1-8H
InChIKeySZEGRLSZVHKEET-UHFFFAOYSA-N
XLogP2.43
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine (CID 90418589) is 7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine is O=S(=O)(c1ccccc1)n1ccc2c(Br)ncnc21.
What is the InChIKey of 7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine?
The InChIKey is SZEGRLSZVHKEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2S/c13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine?
7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine has a molecular weight of 338.19 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-bromopyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 90418589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).