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

C25H29N7O5S — CID 126560522

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

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide (PubChem CID 126560522) has the molecular formula C25H29N7O5S and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
• PubChem CID: 126560522
• Molecular Formula: C25H29N7O5S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.20
• IUPAC Name: (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
• SMILES: CCO[C@H](CS(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(OC)cccc1OC)c1ncc(C)cn1
• InChI: InChI=1S/C25H29N7O5S/c1-6-37-21(23-27-12-17(3)13-28-23)15-38(33,34)31-25-30-29-24(18-10-16(2)11-26-14-18)32(25)22-19(35-4)8-7-9-20(22)36-5/h7-14,21H,6,15H2,1-5H3,(H,30,31)/t21-/m1/s1
• InChIKey: PMBBEQQGWQHGSP-OAQYLSRUSA-N
• XLogP: 3.27
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide (CID 126560522) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide.

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

The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide is CCO[C@H](CS(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(OC)cccc1OC)c1ncc(C)cn1.

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

The InChIKey is PMBBEQQGWQHGSP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N7O5S/c1-6-37-21(23-27-12-17(3)13-28-23)15-38(33,34)31-25-30-29-24(18-10-16(2)11-26-14-18)32(25)22-19(35-4)8-7-9-20(22)36-5/h7-14,21H,6,15H2,1-5H3,(H,30,31)/t21-/m1/s1.

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

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide has a molecular weight of 539.62 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide is sourced from PubChem (CID 126560522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).