N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C28H30N6O5S — CID 170408701

IUPACN-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCCOc1cccc(C(=O)N2CC(Oc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cnn(C)c4)n3)C2)c1
InChIInChI=1S/C28H30N6O5S/c1-5-38-21-11-7-10-20(12-21)27(35)34-15-22(16-34)39-25-13-24(26-18(2)8-6-9-19(26)3)30-28(31-25)32-40(36,37)23-14-29-33(4)17-23/h6-14,17,22H,5,15-16H2,1-4H3,(H,30,31,32)
InChIKeyYCFJMJNSHUDLHX-UHFFFAOYSA-N
MW562.65 g/mol
LogP3.60
Rot. Bonds9

About N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170408701) has the molecular formula C28H30N6O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID170408701
Molecular FormulaC28H30N6O5S
Molecular Weight562.65 g/mol
Exact Mass562.20
IUPAC NameN-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCCOc1cccc(C(=O)N2CC(Oc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cnn(C)c4)n3)C2)c1
InChIInChI=1S/C28H30N6O5S/c1-5-38-21-11-7-10-20(12-21)27(35)34-15-22(16-34)39-25-13-24(26-18(2)8-6-9-19(26)3)30-28(31-25)32-40(36,37)23-14-29-33(4)17-23/h6-14,17,22H,5,15-16H2,1-4H3,(H,30,31,32)
InChIKeyYCFJMJNSHUDLHX-UHFFFAOYSA-N
XLogP3.60
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide
CID 170409166
N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170409105
N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170408913
N-[4-(2,6-dimethylphenyl)-6-[1-(4-oxo-4-phenylbutanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393628
N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393858
N-[4-[1-(2,1-benzoxazole-3-carbonyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163246907
N-[4-cyclohexyloxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170392599
N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393605
N-[4-(2,6-dimethylphenyl)-6-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170408673
N-[4-(2,6-dimethylphenyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394170
N-[4-(2,6-dimethylphenyl)-6-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247846
N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393665

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170408701) is N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is CCOc1cccc(C(=O)N2CC(Oc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cnn(C)c4)n3)C2)c1.
What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is YCFJMJNSHUDLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5S/c1-5-38-21-11-7-10-20(12-21)27(35)34-15-22(16-34)39-25-13-24(26-18(2)8-6-9-19(26)3)30-28(31-25)32-40(36,37)23-14-29-33(4)17-23/h6-14,17,22H,5,15-16H2,1-4H3,(H,30,31,32).
What are the key properties of N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 562.65 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170408701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).