N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C26H31N7O5S — CID 140771473

About N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 140771473) has the molecular formula C26H31N7O5S and a molecular weight of 553.65 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 140771473
• Molecular Formula: C26H31N7O5S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.21
• IUPAC Name: N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: CCc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C26H31N7O5S/c1-7-18-10-8-11-19(29-18)25-30-31-26(33(25)22-20(36-4)12-9-13-21(22)37-5)32-39(34,35)17(3)23(38-6)24-27-14-16(2)15-28-24/h8-15,17,23H,7H2,1-6H3,(H,31,32)
• InChIKey: UVZKXCYQOZAKES-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 140771473) is N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is CCc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is UVZKXCYQOZAKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5S/c1-7-18-10-8-11-19(29-18)25-30-31-26(33(25)22-20(36-4)12-9-13-21(22)37-5)32-39(34,35)17(3)23(38-6)24-27-14-16(2)15-28-24/h8-15,17,23H,7H2,1-6H3,(H,31,32).

What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 553.65 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 140771473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).