4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C12H12BrN3O2S — CID 717552

IUPAC4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,1-2H3,(H,14,15,16)
InChIKeyNZHHAKVDBRMLFL-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.66
Rot. Bonds3

About 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 717552) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID717552
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,1-2H3,(H,14,15,16)
InChIKeyNZHHAKVDBRMLFL-UHFFFAOYSA-N
XLogP2.66
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 717552) is 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is NZHHAKVDBRMLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 342.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 717552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).