1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C25H31ClN8O5S — CID 134543151

About 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134543151) has the molecular formula C25H31ClN8O5S and a molecular weight of 591.09 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134543151
• Molecular Formula: C25H31ClN8O5S
• Molecular Weight: 591.09 g/mol
• Exact Mass: 590.18
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cnn(C)c1C(C)C
• InChI: InChI=1S/C25H31ClN8O5S/c1-14(2)20-17(13-29-33(20)4)24-30-31-25(34(24)21-18(37-5)9-8-10-19(21)38-6)32-40(35,36)15(3)22(39-7)23-27-11-16(26)12-28-23/h8-15,22H,1-7H3,(H,31,32)
• InChIKey: LLNQIFZIXHLRBS-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 148.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.09
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134543151) is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

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

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cnn(C)c1C(C)C.

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

The InChIKey is LLNQIFZIXHLRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN8O5S/c1-14(2)20-17(13-29-33(20)4)24-30-31-25(34(24)21-18(37-5)9-8-10-19(21)38-6)32-40(35,36)15(3)22(39-7)23-27-11-16(26)12-28-23/h8-15,22H,1-7H3,(H,31,32).

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

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 591.09 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134543151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).