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N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide

C21H23N7O3S — CID 122311793

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccc(Oc3cc(-n4nc(C)cc4C)ncn3)cc2)nc1C
InChIInChI=1S/C21H23N7O3S/c1-5-27-12-21(24-16(27)4)32(29,30)26-17-6-8-18(9-7-17)31-20-11-19(22-13-23-20)28-15(3)10-14(2)25-28/h6-13,26H,5H2,1-4H3
InChIKeyCHZHGNJMJJWWHA-UHFFFAOYSA-N
MW453.53 g/mol
LogP3.40
Rot. Bonds7

About N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide

N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide (PubChem CID 122311793) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide
PubChem CID122311793
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC NameN-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccc(Oc3cc(-n4nc(C)cc4C)ncn3)cc2)nc1C
InChIInChI=1S/C21H23N7O3S/c1-5-27-12-21(24-16(27)4)32(29,30)26-17-6-8-18(9-7-17)31-20-11-19(22-13-23-20)28-15(3)10-14(2)25-28/h6-13,26H,5H2,1-4H3
InChIKeyCHZHGNJMJJWWHA-UHFFFAOYSA-N
XLogP3.40
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide (CID 122311793) is N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide is CCn1cc(S(=O)(=O)Nc2ccc(Oc3cc(-n4nc(C)cc4C)ncn3)cc2)nc1C.
What is the InChIKey of N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The InChIKey is CHZHGNJMJJWWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-5-27-12-21(24-16(27)4)32(29,30)26-17-6-8-18(9-7-17)31-20-11-19(22-13-23-20)28-15(3)10-14(2)25-28/h6-13,26H,5H2,1-4H3.
What are the key properties of N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide has a molecular weight of 453.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1-ethyl-2-methylimidazole-4-sulfonamide is sourced from PubChem (CID 122311793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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