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

C25H27N5O3S — CID 122310826

IUPAC4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4nc(C)c(C)c4C)nc(C)n3)cc2)cc1
InChIInChI=1S/C25H27N5O3S/c1-6-20-7-13-23(14-8-20)34(31,32)29-21-9-11-22(12-10-21)33-25-15-24(26-19(5)27-25)30-18(4)16(2)17(3)28-30/h7-15,29H,6H2,1-5H3
InChIKeyCHTFWWYVEZAVMD-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.05
Rot. Bonds7

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

4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 122310826) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
PubChem CID122310826
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4nc(C)c(C)c4C)nc(C)n3)cc2)cc1
InChIInChI=1S/C25H27N5O3S/c1-6-20-7-13-23(14-8-20)34(31,32)29-21-9-11-22(12-10-21)33-25-15-24(26-19(5)27-25)30-18(4)16(2)17(3)28-30/h7-15,29H,6H2,1-5H3
InChIKeyCHTFWWYVEZAVMD-UHFFFAOYSA-N
XLogP5.05
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310809
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122310847
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
1-(3-fluorophenyl)-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122310997
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-methoxybenzenesulfonamide
CID 122310436
1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122310797
4-ethoxy-N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122313083
4-ethyl-N-[4-[4-[(4-ethylphenyl)sulfonylamino]phenoxy]phenyl]benzenesulfonamide
CID 25047818
2-(4-methoxyphenoxy)-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]acetamide
CID 122310896
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 122310468

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide (CID 122310826) is 4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(-n4nc(C)c(C)c4C)nc(C)n3)cc2)cc1.
What is the InChIKey of 4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
The InChIKey is CHTFWWYVEZAVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-6-20-7-13-23(14-8-20)34(31,32)29-21-9-11-22(12-10-21)33-25-15-24(26-19(5)27-25)30-18(4)16(2)17(3)28-30/h7-15,29H,6H2,1-5H3.
What are the key properties of 4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide?
4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 122310826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).