N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C26H25ClN6O5S — CID 170409105

IUPACN-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(OC2CN(C(=O)c3ccc(O)c(Cl)c3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C26H25ClN6O5S/c1-15-5-4-6-16(2)24(15)21-10-23(30-26(29-21)31-39(36,37)19-11-28-32(3)14-19)38-18-12-33(13-18)25(35)17-7-8-22(34)20(27)9-17/h4-11,14,18,34H,12-13H2,1-3H3,(H,29,30,31)
InChIKeyQOJOESVASAUAKJ-UHFFFAOYSA-N
MW569.04 g/mol
LogP3.56
Rot. Bonds7

About N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170409105) has the molecular formula C26H25ClN6O5S and a molecular weight of 569.04 g/mol. Its IUPAC name is N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID170409105
Molecular FormulaC26H25ClN6O5S
Molecular Weight569.04 g/mol
Exact Mass568.13
IUPAC NameN-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(OC2CN(C(=O)c3ccc(O)c(Cl)c3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C26H25ClN6O5S/c1-15-5-4-6-16(2)24(15)21-10-23(30-26(29-21)31-39(36,37)19-11-28-32(3)14-19)38-18-12-33(13-18)25(35)17-7-8-22(34)20(27)9-17/h4-11,14,18,34H,12-13H2,1-3H3,(H,29,30,31)
InChIKeyQOJOESVASAUAKJ-UHFFFAOYSA-N
XLogP3.56
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.04
LogP ≤ 53.56
H-Bond Donors ≤ 52
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-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170408701
N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393858
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-(2,1-benzoxazole-3-carbonyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163246907
N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393665
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-cyclohexyloxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170392599
N-[4-(2,6-dimethylphenyl)-6-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170409968
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-[1-(2-pyrrol-1-ylbenzoyl)pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247846
N-[4-(2,6-dimethylphenyl)-6-[1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393605

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170409105) is N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(OC2CN(C(=O)c3ccc(O)c(Cl)c3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1.
What is the InChIKey of N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is QOJOESVASAUAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O5S/c1-15-5-4-6-16(2)24(15)21-10-23(30-26(29-21)31-39(36,37)19-11-28-32(3)14-19)38-18-12-33(13-18)25(35)17-7-8-22(34)20(27)9-17/h4-11,14,18,34H,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 569.04 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-chloro-4-hydroxybenzoyl)azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170409105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).