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

C12H6BrCl2N3O2S — CID 135283798

IUPAC7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1cc(Br)c2c(Cl)nc(Cl)nc21
InChIInChI=1S/C12H6BrCl2N3O2S/c13-8-6-18(11-9(8)10(14)16-12(15)17-11)21(19,20)7-4-2-1-3-5-7/h1-6H
InChIKeyLDFZZCZYKPGBKQ-UHFFFAOYSA-N
MW407.08 g/mol
LogP3.74
Rot. Bonds2

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

7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine (PubChem CID 135283798) has the molecular formula C12H6BrCl2N3O2S and a molecular weight of 407.08 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine
PubChem CID135283798
Molecular FormulaC12H6BrCl2N3O2S
Molecular Weight407.08 g/mol
Exact Mass404.87
IUPAC Name7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1)n1cc(Br)c2c(Cl)nc(Cl)nc21
InChIInChI=1S/C12H6BrCl2N3O2S/c13-8-6-18(11-9(8)10(14)16-12(15)17-11)21(19,20)7-4-2-1-3-5-7/h1-6H
InChIKeyLDFZZCZYKPGBKQ-UHFFFAOYSA-N
XLogP3.74
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.08
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine (CID 135283798) is 7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine is O=S(=O)(c1ccccc1)n1cc(Br)c2c(Cl)nc(Cl)nc21.
What is the InChIKey of 7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine?
The InChIKey is LDFZZCZYKPGBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl2N3O2S/c13-8-6-18(11-9(8)10(14)16-12(15)17-11)21(19,20)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine?
7-(benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine has a molecular weight of 407.08 g/mol, XLogP of 3.74, 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-2,4-dichloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 135283798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).