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

C26H27F3N6O6S — CID 134522353

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

N-[4-(2,6-dimethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134522353) has the molecular formula C26H27F3N6O6S and a molecular weight of 608.60 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134522353
• Molecular Formula: C26H27F3N6O6S
• Molecular Weight: 608.60 g/mol
• Exact Mass: 608.17
• IUPAC Name: N-[4-(2,6-dimethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(C)cn2)nnc1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C26H27F3N6O6S/c1-15-13-30-23(31-14-15)22(40-5)16(2)42(36,37)34-25-33-32-24(17-9-11-18(12-10-17)41-26(27,28)29)35(25)21-19(38-3)7-6-8-20(21)39-4/h6-14,16,22H,1-5H3,(H,33,34)
• InChIKey: BERZYPWOAKVSHP-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 139.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	4.47
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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134522353) is N-[4-(2,6-dimethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(C)cn2)nnc1-c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is BERZYPWOAKVSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O6S/c1-15-13-30-23(31-14-15)22(40-5)16(2)42(36,37)34-25-33-32-24(17-9-11-18(12-10-17)41-26(27,28)29)35(25)21-19(38-3)7-6-8-20(21)39-4/h6-14,16,22H,1-5H3,(H,33,34).

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

N-[4-(2,6-dimethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 608.60 g/mol, XLogP of 4.47, 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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134522353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).