4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide

C12H12BrN3O2S — CID 130420547

IUPAC4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide
SMILESCOc1cc(C)nc(NS(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-8-7-11(18-2)15-12(14-8)16-19(17)10-5-3-9(13)4-6-10/h3-7H,1-2H3,(H,14,15,16)
InChIKeyRCAPBVNUUQLXRY-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.69
Rot. Bonds4

About 4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide

4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide (PubChem CID 130420547) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide.

Molecular Properties

Compound Name4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide
PubChem CID130420547
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide
SMILESCOc1cc(C)nc(NS(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-8-7-11(18-2)15-12(14-8)16-19(17)10-5-3-9(13)4-6-10/h3-7H,1-2H3,(H,14,15,16)
InChIKeyRCAPBVNUUQLXRY-UHFFFAOYSA-N
XLogP2.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.69
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-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide?
The IUPAC name of 4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide (CID 130420547) is 4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide.
What is the SMILES notation for 4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide?
The canonical SMILES for 4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide is COc1cc(C)nc(NS(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide?
The InChIKey is RCAPBVNUUQLXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-8-7-11(18-2)15-12(14-8)16-19(17)10-5-3-9(13)4-6-10/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of 4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide?
4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide has a molecular weight of 342.22 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfinamide is sourced from PubChem (CID 130420547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).