7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine

C13H9BrClN3O2S — CID 155686533

IUPAC7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2cc(Br)n(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C13H9BrClN3O2S/c1-8-16-12(15)10-7-11(14)18(13(10)17-8)21(19,20)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyNYZVMTVBRMOOAK-UHFFFAOYSA-N
MW386.66 g/mol
LogP3.39
Rot. Bonds2

About 7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine

7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine (PubChem CID 155686533) has the molecular formula C13H9BrClN3O2S and a molecular weight of 386.66 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
PubChem CID155686533
Molecular FormulaC13H9BrClN3O2S
Molecular Weight386.66 g/mol
Exact Mass384.93
IUPAC Name7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2cc(Br)n(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C13H9BrClN3O2S/c1-8-16-12(15)10-7-11(14)18(13(10)17-8)21(19,20)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyNYZVMTVBRMOOAK-UHFFFAOYSA-N
XLogP3.39
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.66
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine (CID 155686533) is 7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine is Cc1nc(Cl)c2cc(Br)n(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine?
The InChIKey is NYZVMTVBRMOOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O2S/c1-8-16-12(15)10-7-11(14)18(13(10)17-8)21(19,20)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine?
7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine has a molecular weight of 386.66 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155686533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).