4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

C12H11BrFN3O2S — CID 103697425

IUPAC4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C12H11BrFN3O2S/c1-8-15-5-4-9(17-8)7-16-20(18,19)10-2-3-11(13)12(14)6-10/h2-6,16H,7H2,1H3
InChIKeyAFERWBXJBIDCKM-UHFFFAOYSA-N
MW360.21 g/mol
LogP2.17
Rot. Bonds4

About 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 103697425) has the molecular formula C12H11BrFN3O2S and a molecular weight of 360.21 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID103697425
Molecular FormulaC12H11BrFN3O2S
Molecular Weight360.21 g/mol
Exact Mass358.97
IUPAC Name4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C12H11BrFN3O2S/c1-8-15-5-4-9(17-8)7-16-20(18,19)10-2-3-11(13)12(14)6-10/h2-6,16H,7H2,1H3
InChIKeyAFERWBXJBIDCKM-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 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (CID 103697425) is 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is Cc1nccc(CNS(=O)(=O)c2ccc(Br)c(F)c2)n1.
What is the InChIKey of 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is AFERWBXJBIDCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2S/c1-8-15-5-4-9(17-8)7-16-20(18,19)10-2-3-11(13)12(14)6-10/h2-6,16H,7H2,1H3.
What are the key properties of 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
4-bromo-3-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 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103697425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).