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

C26H27ClN6O3S — CID 170393665

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

N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170393665) has the molecular formula C26H27ClN6O3S and a molecular weight of 539.06 g/mol. Its IUPAC name is N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 170393665
• Molecular Formula: C26H27ClN6O3S
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.16
• IUPAC Name: N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1cccc(C)c1-c1cc(OC2CN(Cc3ccccc3Cl)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1
• InChI: InChI=1S/C26H27ClN6O3S/c1-17-7-6-8-18(2)25(17)23-11-24(30-26(29-23)31-37(34,35)21-12-28-32(3)16-21)36-20-14-33(15-20)13-19-9-4-5-10-22(19)27/h4-12,16,20H,13-15H2,1-3H3,(H,29,30,31)
• InChIKey: HOCJHXONSFJYSB-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170393665) is N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(OC2CN(Cc3ccccc3Cl)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1.

What is the InChIKey of N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is HOCJHXONSFJYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O3S/c1-17-7-6-8-18(2)25(17)23-11-24(30-26(29-23)31-37(34,35)21-12-28-32(3)16-21)36-20-14-33(15-20)13-19-9-4-5-10-22(19)27/h4-12,16,20H,13-15H2,1-3H3,(H,29,30,31).

What are the key properties of N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 539.06 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170393665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).