N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide

C23H20F3N5O3S — CID 122310468

IUPACN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C)n(-c2cc(Oc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)nc(C)n2)n1
InChIInChI=1S/C23H20F3N5O3S/c1-14-12-15(2)31(29-14)21-13-22(28-16(3)27-21)34-19-8-6-18(7-9-19)30-35(32,33)20-10-4-17(5-11-20)23(24,25)26/h4-13,30H,1-3H3
InChIKeyDPPYJSDCPVIFLJ-UHFFFAOYSA-N
MW503.51 g/mol
LogP5.20
Rot. Bonds6

About N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 122310468) has the molecular formula C23H20F3N5O3S and a molecular weight of 503.51 g/mol. Its IUPAC name is N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID122310468
Molecular FormulaC23H20F3N5O3S
Molecular Weight503.51 g/mol
Exact Mass503.12
IUPAC NameN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C)n(-c2cc(Oc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)nc(C)n2)n1
InChIInChI=1S/C23H20F3N5O3S/c1-14-12-15(2)31(29-14)21-13-22(28-16(3)27-21)34-19-8-6-18(7-9-19)30-35(32,33)20-10-4-17(5-11-20)23(24,25)26/h4-13,30H,1-3H3
InChIKeyDPPYJSDCPVIFLJ-UHFFFAOYSA-N
XLogP5.20
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide
CID 122310436
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122310636
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122310598
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 122310639
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122310847
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-3,4-difluorobenzenesulfonamide
CID 122305668
1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122310680
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310809
4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310826
3,4-difluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122311005
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122309503
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]cyclohexanecarboxamide
CID 122310332

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 122310468) is N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1cc(C)n(-c2cc(Oc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)nc(C)n2)n1.
What is the InChIKey of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DPPYJSDCPVIFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3S/c1-14-12-15(2)31(29-14)21-13-22(28-16(3)27-21)34-19-8-6-18(7-9-19)30-35(32,33)20-10-4-17(5-11-20)23(24,25)26/h4-13,30H,1-3H3.
What are the key properties of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 503.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 122310468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).