2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

C12H10BrF2N3O2S — CID 61066611

IUPAC2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2c(F)cc(F)cc2Br)n1
InChIInChI=1S/C12H10BrF2N3O2S/c1-7-16-3-2-9(18-7)6-17-21(19,20)12-10(13)4-8(14)5-11(12)15/h2-5,17H,6H2,1H3
InChIKeyIGFFNXHTIIJGCA-UHFFFAOYSA-N
MW378.20 g/mol
LogP2.30
Rot. Bonds4

About 2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 61066611) has the molecular formula C12H10BrF2N3O2S and a molecular weight of 378.20 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID61066611
Molecular FormulaC12H10BrF2N3O2S
Molecular Weight378.20 g/mol
Exact Mass376.96
IUPAC Name2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2c(F)cc(F)cc2Br)n1
InChIInChI=1S/C12H10BrF2N3O2S/c1-7-16-3-2-9(18-7)6-17-21(19,20)12-10(13)4-8(14)5-11(12)15/h2-5,17H,6H2,1H3
InChIKeyIGFFNXHTIIJGCA-UHFFFAOYSA-N
XLogP2.30
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 61066905
2-(aminomethyl)-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 106013682
4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61125639
2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61126794
2-bromo-4,6-difluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 62524776
5-(aminomethyl)-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 106013710
4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 65435143
2-bromo-4,6-difluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106406985
2-amino-5-bromo-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3-sulfonamide
CID 62157635
4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61126991
3-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 81259080
2-bromo-4,6-difluoro-N-(2-methyl-3-pyridinyl)benzenesulfonamide
CID 79044269

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (CID 61066611) is 2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is Cc1nccc(CNS(=O)(=O)c2c(F)cc(F)cc2Br)n1.
What is the InChIKey of 2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is IGFFNXHTIIJGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3O2S/c1-7-16-3-2-9(18-7)6-17-21(19,20)12-10(13)4-8(14)5-11(12)15/h2-5,17H,6H2,1H3.
What are the key properties of 2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 378.20 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61066611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).