1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide

C22H18F2N4O3S — CID 122309495

IUPAC1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)Cc3cc(F)ccc3F)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C22H18F2N4O3S/c1-15-25-21(28-10-2-3-11-28)13-22(26-15)31-19-7-5-18(6-8-19)27-32(29,30)14-16-12-17(23)4-9-20(16)24/h2-13,27H,14H2,1H3
InChIKeyVVTIRZWVHTWYOT-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.59
Rot. Bonds7

About 1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide

1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide (PubChem CID 122309495) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
PubChem CID122309495
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Name1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)Cc3cc(F)ccc3F)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C22H18F2N4O3S/c1-15-25-21(28-10-2-3-11-28)13-22(26-15)31-19-7-5-18(6-8-19)27-32(29,30)14-16-12-17(23)4-9-20(16)24/h2-13,27H,14H2,1H3
InChIKeyVVTIRZWVHTWYOT-UHFFFAOYSA-N
XLogP4.59
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122309503
2-(2,4-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122309445
1-(2,5-difluorophenyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]methanesulfonamide
CID 122306425
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309298
2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309310
1-(3-fluorophenyl)-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122310997
2-methoxy-5-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309320
(E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide
CID 122309492
5-fluoro-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-methoxybenzenesulfonamide
CID 122313251
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]butane-1-sulfonamide
CID 122313112
1-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 122309537
N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethanesulfonamide
CID 122308945

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide?
The IUPAC name of 1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide (CID 122309495) is 1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide.
What is the SMILES notation for 1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide?
The canonical SMILES for 1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide is Cc1nc(Oc2ccc(NS(=O)(=O)Cc3cc(F)ccc3F)cc2)cc(-n2cccc2)n1.
What is the InChIKey of 1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide?
The InChIKey is VVTIRZWVHTWYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-15-25-21(28-10-2-3-11-28)13-22(26-15)31-19-7-5-18(6-8-19)27-32(29,30)14-16-12-17(23)4-9-20(16)24/h2-13,27H,14H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide?
1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide has a molecular weight of 456.47 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide is sourced from PubChem (CID 122309495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).