1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide

C23H27ClN8O5S — CID 134542430

About 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide (PubChem CID 134542430) has the molecular formula C23H27ClN8O5S and a molecular weight of 563.04 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide
• PubChem CID: 134542430
• Molecular Formula: C23H27ClN8O5S
• Molecular Weight: 563.04 g/mol
• Exact Mass: 562.15
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide
• SMILES: CCOC(c1ncc(Cl)cn1)C(C)S(=O)(=O)Nc1nnc(-c2cc(C)[nH]n2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C23H27ClN8O5S/c1-6-37-20(21-25-11-15(24)12-26-21)14(3)38(33,34)31-23-30-29-22(16-10-13(2)27-28-16)32(23)19-17(35-4)8-7-9-18(19)36-5/h7-12,14,20H,6H2,1-5H3,(H,27,28)(H,30,31)
• InChIKey: AGYYRVIPQKRNKJ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 159.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide (CID 134542430) is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide is CCOC(c1ncc(Cl)cn1)C(C)S(=O)(=O)Nc1nnc(-c2cc(C)[nH]n2)n1-c1c(OC)cccc1OC.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide?

The InChIKey is AGYYRVIPQKRNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O5S/c1-6-37-20(21-25-11-15(24)12-26-21)14(3)38(33,34)31-23-30-29-22(16-10-13(2)27-28-16)32(23)19-17(35-4)8-7-9-18(19)36-5/h7-12,14,20H,6H2,1-5H3,(H,27,28)(H,30,31).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide has a molecular weight of 563.04 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxypropane-2-sulfonamide is sourced from PubChem (CID 134542430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).