N-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C23H25ClN8O5S — CID 134523096

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

N-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134523096) has the molecular formula C23H25ClN8O5S and a molecular weight of 561.02 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134523096
• Molecular Formula: C23H25ClN8O5S
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.14
• IUPAC Name: N-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(C)cn2)nnc1-c1cccc(Cl)c1
• InChI: InChI=1S/C23H25ClN8O5S/c1-13-10-25-19(26-11-13)18(35-3)14(2)38(33,34)31-23-30-29-20(15-7-6-8-16(24)9-15)32(23)17-21(36-4)27-12-28-22(17)37-5/h6-12,14,18H,1-5H3,(H,30,31)
• InChIKey: XQXAOLZKZDCOIC-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134523096) is N-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for N-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(C)cn2)nnc1-c1cccc(Cl)c1.

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

The InChIKey is XQXAOLZKZDCOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O5S/c1-13-10-25-19(26-11-13)18(35-3)14(2)38(33,34)31-23-30-29-20(15-7-6-8-16(24)9-15)32(23)17-21(36-4)27-12-28-22(17)37-5/h6-12,14,18H,1-5H3,(H,30,31).

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

N-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 561.02 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134523096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).