N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

C23H25FN6O5S — CID 134543069

About N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134543069) has the molecular formula C23H25FN6O5S and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134543069
• Molecular Formula: C23H25FN6O5S
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)Cc2ncc(F)cn2)nnc1-c1cc(C)c(C)o1
• InChI: InChI=1S/C23H25FN6O5S/c1-13-9-19(35-15(13)3)22-27-28-23(30(22)21-17(33-4)7-6-8-18(21)34-5)29-36(31,32)14(2)10-20-25-11-16(24)12-26-20/h6-9,11-12,14H,10H2,1-5H3,(H,28,29)
• InChIKey: DVRQGCMTHSCZIV-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 134.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (CID 134543069) is N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)Cc2ncc(F)cn2)nnc1-c1cc(C)c(C)o1.

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

The InChIKey is DVRQGCMTHSCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O5S/c1-13-9-19(35-15(13)3)22-27-28-23(30(22)21-17(33-4)7-6-8-18(21)34-5)29-36(31,32)14(2)10-20-25-11-16(24)12-26-20/h6-9,11-12,14H,10H2,1-5H3,(H,28,29).

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

N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 516.56 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134543069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).