N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide

C22H20FN5O3S — CID 122314022

IUPACN-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide
SMILESCc1ncn(-c2cc(Oc3ccc(NS(=O)(=O)Cc4ccc(F)cc4)cc3)ncn2)c1C
InChIInChI=1S/C22H20FN5O3S/c1-15-16(2)28(14-26-15)21-11-22(25-13-24-21)31-20-9-7-19(8-10-20)27-32(29,30)12-17-3-5-18(23)6-4-17/h3-11,13-14,27H,12H2,1-2H3
InChIKeyLMSCCKDGLLLLCI-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.15
Rot. Bonds7

About N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide

N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 122314022) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide
PubChem CID122314022
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC NameN-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide
SMILESCc1ncn(-c2cc(Oc3ccc(NS(=O)(=O)Cc4ccc(F)cc4)cc3)ncn2)c1C
InChIInChI=1S/C22H20FN5O3S/c1-15-16(2)28(14-26-15)21-11-22(25-13-24-21)31-20-9-7-19(8-10-20)27-32(29,30)12-17-3-5-18(23)6-4-17/h3-11,13-14,27H,12H2,1-2H3
InChIKeyLMSCCKDGLLLLCI-UHFFFAOYSA-N
XLogP4.15
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)methanesulfonamide
CID 122314023
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122313660
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122307189
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]naphthalene-1-sulfonamide
CID 122314037
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(3-fluorophenyl)methanesulfonamide
CID 122311753
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]ethanesulfonamide
CID 122311212
2-(4-chlorophenyl)-N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]acetamide
CID 122313780
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122313454
4-fluoro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312331
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122313875
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]butane-1-sulfonamide
CID 122311222
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide
CID 122314087

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide (CID 122314022) is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide is Cc1ncn(-c2cc(Oc3ccc(NS(=O)(=O)Cc4ccc(F)cc4)cc3)ncn2)c1C.
What is the InChIKey of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is LMSCCKDGLLLLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-15-16(2)28(14-26-15)21-11-22(25-13-24-21)31-20-9-7-19(8-10-20)27-32(29,30)12-17-3-5-18(23)6-4-17/h3-11,13-14,27H,12H2,1-2H3.
What are the key properties of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide?
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 453.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 122314022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).