5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide

C21H18FN5O4S — CID 122312495

IUPAC5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1ccc(Oc2cc(-n3ccnc3C)ncn2)cc1
InChIInChI=1S/C21H18FN5O4S/c1-14-23-9-10-27(14)20-12-21(25-13-24-20)31-17-6-4-16(5-7-17)26-32(28,29)19-11-15(22)3-8-18(19)30-2/h3-13,26H,1-2H3
InChIKeyXFLVQFMMCNUUAW-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.71
Rot. Bonds7

About 5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide

5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 122312495) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
PubChem CID122312495
Molecular FormulaC21H18FN5O4S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC Name5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1ccc(Oc2cc(-n3ccnc3C)ncn2)cc1
InChIInChI=1S/C21H18FN5O4S/c1-14-23-9-10-27(14)20-12-21(25-13-24-20)31-17-6-4-16(5-7-17)26-32(28,29)19-11-15(22)3-8-18(19)30-2/h3-13,26H,1-2H3
InChIKeyXFLVQFMMCNUUAW-UHFFFAOYSA-N
XLogP3.71
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-dimethoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312584
4-fluoro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312331
2-fluoro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312348
3,4-dimethyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312325
5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide
CID 122313251
4-acetyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312502
N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 122311965
N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzenesulfonamide
CID 122312588
4-cyano-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312564
2-methoxy-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122291987
5-chloro-2-methoxy-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122291970
5-fluoro-2-methoxy-N-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzenesulfonamide
CID 122305268

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide (CID 122312495) is 5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)Nc1ccc(Oc2cc(-n3ccnc3C)ncn2)cc1.
What is the InChIKey of 5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The InChIKey is XFLVQFMMCNUUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S/c1-14-23-9-10-27(14)20-12-21(25-13-24-20)31-17-6-4-16(5-7-17)26-32(28,29)19-11-15(22)3-8-18(19)30-2/h3-13,26H,1-2H3.
What are the key properties of 5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 455.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 122312495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).