(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide

C23H25N7O5S — CID 122701936

About (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide (PubChem CID 122701936) has the molecular formula C23H25N7O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide.

Molecular Properties

• Compound Name: (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
• PubChem CID: 122701936
• Molecular Formula: C23H25N7O5S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.16
• IUPAC Name: (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@H](O)c2ncc(C)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C23H25N7O5S/c1-14-8-16(12-24-9-14)22-27-28-23(30(22)20-18(34-3)6-5-7-19(20)35-4)29-36(32,33)13-17(31)21-25-10-15(2)11-26-21/h5-12,17,31H,13H2,1-4H3,(H,28,29)/t17-/m0/s1
• InChIKey: JUKIVQDRDGPDBZ-KRWDZBQOSA-N
• XLogP: 2.23
• TPSA: 154.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?

The IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide (CID 122701936) is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide.

What is the SMILES notation for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?

The canonical SMILES for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@H](O)c2ncc(C)cn2)nnc1-c1cncc(C)c1.

What is the InChIKey of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?

The InChIKey is JUKIVQDRDGPDBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N7O5S/c1-14-8-16(12-24-9-14)22-27-28-23(30(22)20-18(34-3)6-5-7-19(20)35-4)29-36(32,33)13-17(31)21-25-10-15(2)11-26-21/h5-12,17,31H,13H2,1-4H3,(H,28,29)/t17-/m0/s1.

What are the key properties of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide has a molecular weight of 511.56 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide is sourced from PubChem (CID 122701936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).