N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide

C24H22F3N5O4S — CID 122310847

IUPACN-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc(-n2nc(C)c(C)c2C)n1
InChIInChI=1S/C24H22F3N5O4S/c1-14-15(2)30-32(16(14)3)22-13-23(29-17(4)28-22)35-19-7-5-18(6-8-19)31-37(33,34)21-11-9-20(10-12-21)36-24(25,26)27/h5-13,31H,1-4H3
InChIKeyRAVDTCPQYHZTRY-UHFFFAOYSA-N
MW533.53 g/mol
LogP5.39
Rot. Bonds7

About N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122310847) has the molecular formula C24H22F3N5O4S and a molecular weight of 533.53 g/mol. Its IUPAC name is N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID122310847
Molecular FormulaC24H22F3N5O4S
Molecular Weight533.53 g/mol
Exact Mass533.13
IUPAC NameN-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc(-n2nc(C)c(C)c2C)n1
InChIInChI=1S/C24H22F3N5O4S/c1-14-15(2)30-32(16(14)3)22-13-23(29-17(4)28-22)35-19-7-5-18(6-8-19)31-37(33,34)21-11-9-20(10-12-21)36-24(25,26)27/h5-13,31H,1-4H3
InChIKeyRAVDTCPQYHZTRY-UHFFFAOYSA-N
XLogP5.39
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310826
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310809
3,4-difluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122311005
3-chloro-4-fluoro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310987
5-chloro-2-methyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310988
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 122310468
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide
CID 122310436
1-(3-fluorophenyl)-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122310997
3-(trifluoromethyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzenesulfonamide
CID 122305886
1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122311056
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122297638
1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122310797

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 122310847) is N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1nc(Oc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc(-n2nc(C)c(C)c2C)n1.
What is the InChIKey of N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is RAVDTCPQYHZTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4S/c1-14-15(2)30-32(16(14)3)22-13-23(29-17(4)28-22)35-19-7-5-18(6-8-19)31-37(33,34)21-11-9-20(10-12-21)36-24(25,26)27/h5-13,31H,1-4H3.
What are the key properties of N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 533.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122310847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).