2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

C12H11BrFN3O2S — CID 47320127

IUPAC2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2ccc(F)cc2Br)n1
InChIInChI=1S/C12H11BrFN3O2S/c1-8-15-5-4-10(17-8)7-16-20(18,19)12-3-2-9(14)6-11(12)13/h2-6,16H,7H2,1H3
InChIKeyREGOPWFMTFZBDU-UHFFFAOYSA-N
MW360.21 g/mol
LogP2.17
Rot. Bonds4

About 2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 47320127) has the molecular formula C12H11BrFN3O2S and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID47320127
Molecular FormulaC12H11BrFN3O2S
Molecular Weight360.21 g/mol
Exact Mass358.97
IUPAC Name2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2ccc(F)cc2Br)n1
InChIInChI=1S/C12H11BrFN3O2S/c1-8-15-5-4-10(17-8)7-16-20(18,19)12-3-2-9(14)6-11(12)13/h2-6,16H,7H2,1H3
InChIKeyREGOPWFMTFZBDU-UHFFFAOYSA-N
XLogP2.17
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (CID 47320127) is 2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is Cc1nccc(CNS(=O)(=O)c2ccc(F)cc2Br)n1.
What is the InChIKey of 2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is REGOPWFMTFZBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2S/c1-8-15-5-4-10(17-8)7-16-20(18,19)12-3-2-9(14)6-11(12)13/h2-6,16H,7H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 360.21 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 47320127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).