5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide

C21H18FN5O4S — CID 122313251

IUPAC5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1ccc(Oc2cc(-n3ccnc3)nc(C)n2)cc1
InChIInChI=1S/C21H18FN5O4S/c1-14-24-20(27-10-9-23-13-27)12-21(25-14)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
InChIKeyPAFXYJDNSGIHOG-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.71
Rot. Bonds7

About 5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide

5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide (PubChem CID 122313251) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is 5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide
PubChem CID122313251
Molecular FormulaC21H18FN5O4S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC Name5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1ccc(Oc2cc(-n3ccnc3)nc(C)n2)cc1
InChIInChI=1S/C21H18FN5O4S/c1-14-24-20(27-10-9-23-13-27)12-21(25-14)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
InChIKeyPAFXYJDNSGIHOG-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-methoxy-5-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309320
N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 122311965
2,5-dimethoxy-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310077
5-fluoro-2-methoxy-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312495
4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122313083
5-fluoro-2-methoxy-N-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzenesulfonamide
CID 122305268
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122313345
1-ethyl-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methylimidazole-4-sulfonamide
CID 122313305
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]butane-1-sulfonamide
CID 122313112
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 121074158
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122312969
5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297180

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide (CID 122313251) is 5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)Nc1ccc(Oc2cc(-n3ccnc3)nc(C)n2)cc1.
What is the InChIKey of 5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide?
The InChIKey is PAFXYJDNSGIHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S/c1-14-24-20(27-10-9-23-13-27)12-21(25-14)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-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide?
5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide 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-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 122313251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).